CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-311.908882
Energy at 298.15K	-311.924464
HF Energy	-311.908882
Nuclear repulsion energy	315.413786

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3007	39.67
2	A₁	3081	2936	48.86
3	A₁	3068	2924	14.51
4	A₁	2988	2848	88.39
5	A₁	1565	1492	0.90
6	A₁	1536	1464	7.67
7	A₁	1521	1450	0.13
8	A₁	1480	1410	0.50
9	A₁	1439	1372	2.16
10	A₁	1355	1291	2.83
11	A₁	1196	1140	3.09
12	A₁	1094	1042	8.21
13	A₁	1042	993	16.59
14	A₁	938	894	8.29
15	A₁	438	418	0.47
16	A₁	323	308	0.21
17	A₁	104	100	0.18
18	A₂	3145	2998	0.00
19	A₂	3120	2973	0.00
20	A₂	3013	2871	0.00
21	A₂	1528	1456	0.00
22	A₂	1331	1269	0.00
23	A₂	1283	1223	0.00
24	A₂	1193	1137	0.00
25	A₂	906	863	0.00
26	A₂	773	737	0.00
27	A₂	236	225	0.00
28	A₂	142	135	0.00
29	A₂	79	75	0.00
30	B₁	3146	2998	110.98
31	B₁	3120	2973	6.36
32	B₁	3010	2869	117.30
33	B₁	1528	1456	16.37
34	B₁	1334	1271	0.52
35	B₁	1291	1231	3.60
36	B₁	1217	1160	4.01
37	B₁	919	876	3.75
38	B₁	775	739	4.52
39	B₁	238	227	0.35
40	B₁	163	155	5.17
41	B₁	58	55	0.25
42	B₂	3155	3007	19.57
43	B₂	3080	2936	3.44
44	B₂	3068	2924	36.72
45	B₂	2976	2836	13.14
46	B₂	1545	1472	12.14
47	B₂	1533	1461	0.47
48	B₂	1520	1449	1.77
49	B₂	1439	1372	0.02
50	B₂	1431	1364	51.80
51	B₂	1340	1277	14.84
52	B₂	1211	1155	237.65
53	B₂	1144	1090	1.89
54	B₂	1079	1028	0.00
55	B₂	915	872	2.64
56	B₂	520	496	5.23
57	B₂	252	240	0.69

Unscaled Zero Point Vibrational Energy (zpe) 43036.5 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 41018.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G**

A	B	C
0.45373	0.02671	0.02596

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.388
C2	0.000	1.171	-0.390
C3	0.000	-1.171	-0.390
C4	0.000	2.374	0.533
C5	0.000	-2.374	0.533
C6	0.000	3.691	-0.232
C7	0.000	-3.691	-0.232
H8	0.887	1.195	-1.049
H9	-0.887	1.195	-1.049
H10	-0.887	-1.195	-1.049
H11	0.887	-1.195	-1.049
H12	0.879	2.311	1.186
H13	-0.879	2.311	1.186
H14	-0.879	-2.311	1.186
H15	0.879	-2.311	1.186
H16	0.000	4.545	0.452
H17	-0.885	3.780	-0.874
H18	0.885	3.780	-0.874
H19	0.000	-4.545	0.452
H20	0.885	-3.780	-0.874
H21	-0.885	-3.780	-0.874

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4052	1.4052	2.3783	2.3783	3.7424	3.7424	2.0680	2.0680	2.0680	2.0680	2.5980	2.5980	2.5980	2.5980	4.5458	4.0823	4.0823	4.5458	4.0823	4.0823
C2	1.4052		2.3414	1.5163	3.6627	2.5250	4.8641	1.1052	1.1052	2.6109	2.6109	2.1342	2.1342	3.9212	3.9212	3.4780	2.7978	2.7978	5.7777	5.0528	5.0528
C3	1.4052	2.3414		3.6627	1.5163	4.8641	2.5250	2.6109	2.6109	1.1052	1.1052	3.9212	3.9212	2.1342	2.1342	5.7777	5.0528	5.0528	3.4780	2.7978	2.7978
C4	2.3783	1.5163	3.6627		4.7476	1.5231	6.1127	2.1630	2.1630	4.0030	4.0030	1.0968	1.0968	4.8108	4.8108	2.1730	2.1773	2.1773	6.9196	6.3747	6.3747
C5	2.3783	3.6627	1.5163	4.7476		6.1127	1.5231	4.0030	4.0030	2.1630	2.1630	4.8108	4.8108	1.0968	1.0968	6.9196	6.3747	6.3747	2.1730	2.1773	2.1773
C6	3.7424	2.5250	4.8641	1.5231	6.1127		7.3816	2.7719	2.7719	5.0322	5.0322	2.1652	2.1652	6.2291	6.2291	1.0947	1.0965	1.0965	8.2645	7.5508	7.5508
C7	3.7424	4.8641	2.5250	6.1127	1.5231	7.3816		5.0322	5.0322	2.7719	2.7719	6.2291	6.2291	2.1652	2.1652	8.2645	7.5508	7.5508	1.0947	1.0965	1.0965
H8	2.0680	1.1052	2.6109	2.1630	4.0030	2.7719	5.0322		1.7739	2.9761	2.3897	2.4976	3.0590	4.5168	4.1571	3.7769	3.1393	2.5916	5.9990	4.9784	5.2842
H9	2.0680	1.1052	2.6109	2.1630	4.0030	2.7719	5.0322	1.7739		2.3897	2.9761	3.0590	2.4976	4.1571	4.5168	3.7769	2.5916	3.1393	5.9990	5.2842	4.9784
H10	2.0680	2.6109	1.1052	4.0030	2.1630	5.0322	2.7719	2.9761	2.3897		1.7739	4.5168	4.1571	2.4976	3.0590	5.9990	4.9784	5.2842	3.7769	3.1393	2.5916
H11	2.0680	2.6109	1.1052	4.0030	2.1630	5.0322	2.7719	2.3897	2.9761	1.7739		4.1571	4.5168	3.0590	2.4976	5.9990	5.2842	4.9784	3.7769	2.5916	3.1393
H12	2.5980	2.1342	3.9212	1.0968	4.8108	2.1652	6.2291	2.4976	3.0590	4.5168	4.1571		1.7584	4.9447	4.6214	2.5109	3.0843	2.5301	6.9510	6.4299	6.6675
H13	2.5980	2.1342	3.9212	1.0968	4.8108	2.1652	6.2291	3.0590	2.4976	4.1571	4.5168	1.7584		4.6214	4.9447	2.5109	2.5301	3.0843	6.9510	6.6675	6.4299
H14	2.5980	3.9212	2.1342	4.8108	1.0968	6.2291	2.1652	4.5168	4.1571	2.4976	3.0590	4.9447	4.6214		1.7584	6.9510	6.4299	6.6675	2.5109	3.0843	2.5301
H15	2.5980	3.9212	2.1342	4.8108	1.0968	6.2291	2.1652	4.1571	4.5168	3.0590	2.4976	4.6214	4.9447	1.7584		6.9510	6.6675	6.4299	2.5109	2.5301	3.0843
H16	4.5458	3.4780	5.7777	2.1730	6.9196	1.0947	8.2645	3.7769	3.7769	5.9990	5.9990	2.5109	2.5109	6.9510	6.9510		1.7679	1.7679	9.0906	8.4770	8.4770
H17	4.0823	2.7978	5.0528	2.1773	6.3747	1.0965	7.5508	3.1393	2.5916	4.9784	5.2842	3.0843	2.5301	6.4299	6.6675	1.7679		1.7694	8.4770	7.7652	7.5610
H18	4.0823	2.7978	5.0528	2.1773	6.3747	1.0965	7.5508	2.5916	3.1393	5.2842	4.9784	2.5301	3.0843	6.6675	6.4299	1.7679	1.7694		8.4770	7.5610	7.7652
H19	4.5458	5.7777	3.4780	6.9196	2.1730	8.2645	1.0947	5.9990	5.9990	3.7769	3.7769	6.9510	6.9510	2.5109	2.5109	9.0906	8.4770	8.4770		1.7679	1.7679
H20	4.0823	5.0528	2.7978	6.3747	2.1773	7.5508	1.0965	4.9784	5.2842	3.1393	2.5916	6.4299	6.6675	3.0843	2.5301	8.4770	7.7652	7.5610	1.7679		1.7694
H21	4.0823	5.0528	2.7978	6.3747	2.1773	7.5508	1.0965	5.2842	4.9784	2.5916	3.1393	6.6675	6.4299	2.5301	3.0843	8.4770	7.5610	7.7652	1.7679	1.7694

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.933	O1	C2	H8	110.362
O1	C2	H9	110.362	O1	C3	C5	108.933
O1	C3	H10	110.362	O1	C3	H11	110.362
C2	O1	C3	112.844	C2	C4	C6	112.354
C2	C4	H12	108.453	C2	C4	H13	108.453
C3	C5	C7	112.354	C3	C5	H14	108.453
C3	C5	H15	108.453	C4	C2	H8	110.215
C4	C2	H9	110.215	C4	C6	H16	111.159
C4	C6	H17	111.387	C4	C6	H18	111.387
C5	C3	H10	110.215	C5	C3	H11	110.215
C5	C7	H19	111.159	C5	C7	H20	111.387
C5	C7	H21	111.387	C6	C4	H12	110.407
C6	C4	H13	110.407	C7	C5	H14	110.407
C7	C5	H15	110.407	H8	C2	H9	106.742
H10	C3	H11	106.742	H12	C4	H13	106.568
H14	C5	H15	106.568	H16	C6	H17	107.570
H16	C6	H18	107.570	H17	C6	H18	107.571
H19	C7	H20	107.570	H19	C7	H21	107.570
H20	C7	H21	107.571

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.482
2	C	-0.045
3	C	-0.045
4	C	-0.338
5	C	-0.338
6	C	-0.532
7	C	-0.532
8	H	0.139
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.179
13	H	0.179
14	H	0.179
15	H	0.179
16	H	0.179
17	H	0.171
18	H	0.171
19	H	0.179
20	H	0.171
21	H	0.171

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.906	0.906
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.534	0.000	0.000
y	0.000	-43.104	0.000
z	0.000	0.000	-46.590

Traceless
	x	y	z
x	-0.687	0.000	0.000
y	0.000	2.958	0.000
z	0.000	0.000	-2.271

Polar
3z²-r²	-4.541
x²-y²	-2.430
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.040	0.000	0.000
y	0.000	12.641	0.000
z	0.000	0.000	9.257

<r²> (average value of r²) Å²

<r²>	431.176
(<r²>)^1/2	20.765

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-311.909600
Energy at 298.15K	-311.925391
HF Energy	-311.909600
Nuclear repulsion energy	326.054730

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3022	5.07
2	A	3147	3000	53.34
3	A	3115	2969	11.60
4	A	3074	2930	1.68
5	A	3073	2928	8.62
6	A	3021	2879	6.96
7	A	2991	2850	94.17
8	A	1560	1487	2.11
9	A	1538	1466	5.05
10	A	1523	1451	7.27
11	A	1506	1435	1.08
12	A	1471	1402	2.91
13	A	1437	1369	2.36
14	A	1395	1329	0.22
15	A	1332	1269	3.38
16	A	1284	1224	0.21
17	A	1199	1142	8.31
18	A	1163	1108	10.73
19	A	1111	1059	6.30
20	A	977	931	6.31
21	A	933	889	7.63
22	A	923	879	0.05
23	A	762	726	0.10
24	A	488	465	0.10
25	A	338	322	0.34
26	A	273	260	0.64
27	A	169	161	0.05
28	A	114	108	0.02
29	A	47	45	0.00
30	B	3170	3021	46.06
31	B	3147	3000	26.68
32	B	3115	2969	26.38
33	B	3074	2930	66.76
34	B	3073	2928	45.97
35	B	3017	2876	108.79
36	B	2979	2840	13.93
37	B	1538	1466	0.05
38	B	1536	1464	15.48
39	B	1522	1450	9.48
40	B	1505	1435	4.74
41	B	1438	1370	15.37
42	B	1418	1351	41.86
43	B	1389	1323	23.47
44	B	1322	1260	3.62
45	B	1294	1233	6.81
46	B	1213	1156	152.46
47	B	1196	1140	31.95
48	B	1127	1075	15.43
49	B	1046	997	29.77
50	B	946	902	1.42
51	B	902	859	0.44
52	B	795	757	3.88
53	B	504	480	1.10
54	B	326	311	0.64
55	B	224	214	2.39
56	B	172	164	4.24
57	B	77	74	1.36

Unscaled Zero Point Vibrational Energy (zpe) 43097.5 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 41076.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G**

A	B	C
0.17897	0.03750	0.03564

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.116
C2	0.020	1.173	0.892
C3	-0.020	-1.173	0.892
C4	0.000	2.375	-0.034
C5	0.000	-2.375	-0.034
C6	-1.261	2.447	-0.884
C7	1.261	-2.447	-0.884
H8	-0.854	1.197	1.567
H9	0.922	1.191	1.529
H10	0.854	-1.197	1.567
H11	-0.922	-1.191	1.529
H12	0.887	2.329	-0.679
H13	0.100	3.280	0.579
H14	-0.887	-2.329	-0.679
H15	-0.100	-3.280	0.579
H16	-1.238	3.310	-1.558
H17	-1.368	1.542	-1.490
H18	-2.156	2.536	-0.256
H19	1.238	-3.310	-1.558
H20	1.368	-1.542	-1.490
H21	2.156	-2.536	-0.256

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4061	1.4061	2.3794	2.3794	2.9291	2.9291	2.0659	2.0655	2.0659	2.0655	2.6157	3.3142	2.6157	3.3142	3.9107	2.6132	3.3494	3.9107	2.6132	3.3494
C2	1.4061		2.3454	1.5171	3.6659	2.5342	4.2185	1.1054	1.1041	2.6009	2.6232	2.1339	2.1322	3.9434	4.4653	3.4864	2.7815	2.8129	5.2517	3.8547	4.4307
C3	1.4061	2.3454		3.6659	1.5171	4.2185	2.5342	2.6009	2.6232	1.1054	1.1041	3.9434	4.4653	2.1339	2.1322	5.2517	3.8547	4.4307	3.4864	2.7815	2.8129
C4	2.3794	1.5171	3.6659		4.7493	1.5233	5.0561	2.1631	2.1662	4.0058	4.0009	1.0973	1.0978	4.8299	5.6888	2.1754	2.1644	2.1731	6.0148	4.3972	5.3680
C5	2.3794	3.6659	1.5171	4.7493		5.0561	1.5233	4.0058	4.0009	2.1631	2.1662	4.8299	5.6888	1.0973	1.0978	6.0148	4.3972	5.3680	2.1754	2.1644	2.1731
C6	2.9291	2.5342	4.2185	1.5233	5.0561		5.5060	2.7817	3.4884	4.8747	4.3792	2.1610	2.1656	4.7953	6.0241	1.0951	1.0938	1.0968	6.3128	4.8161	6.0751
C7	2.9291	4.2185	2.5342	5.0561	1.5233	5.5060		4.8747	4.3792	2.7817	3.4884	4.7953	6.0241	2.1610	2.1656	6.3128	4.8161	6.0751	1.0951	1.0938	1.0968
H8	2.0659	1.1054	2.6009	2.1631	4.0058	2.7817	4.8747		1.7766	2.9409	2.3892	3.0587	2.4957	4.1803	4.6462	3.7919	3.1190	2.6095	5.8701	4.6675	5.1302
H9	2.0655	1.1041	2.6232	2.1662	4.0009	3.4884	4.3792	1.7766		2.3892	3.0123	2.4841	2.4375	4.5318	4.6841	4.3228	3.8054	3.8034	5.4675	4.0972	4.3131
H10	2.0659	2.6009	1.1054	4.0058	2.1631	4.8747	2.7817	2.9409	2.3892		1.7766	4.1803	4.6462	3.0587	2.4957	5.8701	4.6675	5.1302	3.7919	3.1190	2.6095
H11	2.0655	2.6232	1.1041	4.0009	2.1662	4.3792	3.4884	2.3892	3.0123	1.7766		4.5318	4.6841	2.4841	2.4375	5.4675	4.0972	4.3131	4.3228	3.8054	3.8034
H12	2.6157	2.1339	3.9434	1.0973	4.8299	2.1610	4.7953	3.0587	2.4841	4.1803	4.5318		1.7617	4.9844	5.8326	2.5003	2.5217	3.0784	5.7186	3.9849	5.0462
H13	3.3142	2.1322	4.4653	1.0978	5.6888	2.1656	6.0241	2.4957	2.4375	4.6462	4.6841	1.7617		5.8326	6.5634	2.5216	3.0750	2.5178	7.0211	5.3985	6.2252
H14	2.6157	3.9434	2.1339	4.8299	1.0973	4.7953	2.1610	4.1803	4.5318	3.0587	2.4841	4.9844	5.8326		1.7617	5.7186	3.9849	5.0462	2.5003	2.5217	3.0784
H15	3.3142	4.4653	2.1322	5.6888	1.0978	6.0241	2.1656	4.6462	4.6841	2.4957	2.4375	5.8326	6.5634	1.7617		7.0211	5.3985	6.2252	2.5216	3.0750	2.5178
H16	3.9107	3.4864	5.2517	2.1754	6.0148	1.0951	6.3128	3.7919	4.3228	5.8701	5.4675	2.5003	2.5216	5.7186	7.0211		1.7740	1.7708	7.0691	5.5088	6.8849
H17	2.6132	2.7815	3.8547	2.1644	4.3972	1.0938	4.8161	3.1190	3.8054	4.6675	4.0972	2.5217	3.0750	3.9849	5.3985	1.7740		1.7700	5.5088	4.1230	5.5295
H18	3.3494	2.8129	4.4307	2.1731	5.3680	1.0968	6.0751	2.6095	3.8034	5.1302	4.3131	3.0784	2.5178	5.0462	6.2252	1.7708	1.7700		6.8849	5.5295	6.6574
H19	3.9107	5.2517	3.4864	6.0148	2.1754	6.3128	1.0951	5.8701	5.4675	3.7919	4.3228	5.7186	7.0211	2.5003	2.5216	7.0691	5.5088	6.8849		1.7740	1.7708
H20	2.6132	3.8547	2.7815	4.3972	2.1644	4.8161	1.0938	4.6675	4.0972	3.1190	3.8054	3.9849	5.3985	2.5217	3.0750	5.5088	4.1230	5.5295	1.7740		1.7700
H21	3.3494	4.4307	2.8129	5.3680	2.1731	6.0751	1.0968	5.1302	4.3131	2.6095	3.8034	5.0462	6.2252	3.0784	2.5178	6.8849	5.5295	6.6574	1.7708	1.7700

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.906	O1	C2	H8	110.108
O1	C2	H9	110.157	O1	C3	C5	108.906
O1	C3	H10	110.108	O1	C3	H11	110.157
C2	O1	C3	113.021	C2	C4	C6	112.922
C2	C4	H12	108.345	C2	C4	H13	108.184
C3	C5	C7	112.922	C3	C5	H14	108.345
C3	C5	H15	108.184	C4	C2	H8	110.150
C4	C2	H9	110.473	C4	C6	H16	111.314
C4	C6	H17	110.516	C4	C6	H18	111.026
C5	C3	H10	110.150	C5	C3	H11	110.473
C5	C7	H19	111.314	C5	C7	H20	110.516
C5	C7	H21	111.026	C6	C4	H12	110.040
C6	C4	H13	110.377	C7	C5	H14	110.040
C7	C5	H15	110.377	H8	C2	H9	107.038
H10	C3	H11	107.038	H12	C4	H13	106.756
H14	C5	H15	106.756	H16	C6	H17	108.279
H16	C6	H18	107.775	H17	C6	H18	107.797
H19	C7	H20	108.279	H19	C7	H21	107.775
H20	C7	H21	107.797

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.473
2	C	-0.055
3	C	-0.055
4	C	-0.341
5	C	-0.341
6	C	-0.520
7	C	-0.520
8	H	0.139
9	H	0.145
10	H	0.139
11	H	0.145
12	H	0.177
13	H	0.164
14	H	0.177
15	H	0.164
16	H	0.169
17	H	0.193
18	H	0.164
19	H	0.169
20	H	0.193
21	H	0.164

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.953	0.953
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.350	0.342	0.000
y	0.342	-43.501	0.000
z	0.000	0.000	-45.249

Traceless
	x	y	z
x	-1.975	0.342	0.000
y	0.342	2.299	0.000
z	0.000	0.000	-0.324

Polar
3z²-r²	-0.648
x²-y²	-2.849
xy	0.342
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.487	-0.494	0.000
y	-0.494	11.565	0.000
z	0.000	0.000	9.600

<r²> (average value of r²) Å²

<r²>	341.366
(<r²>)^1/2	18.476

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: PBE1PBE/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: PBE1PBE/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)