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	-311.822534
Energy at 298.15K	-311.838099
HF Energy	-311.822534
Nuclear repulsion energy	312.945598

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	3157	3018	45.27
2	A₁	3082	2946	42.31
3	A₁	3061	2926	19.40
4	A₁	3000	2867	82.00
5	A₁	1576	1507	2.62
6	A₁	1552	1484	12.83
7	A₁	1543	1475	0.26
8	A₁	1477	1412	0.14
9	A₁	1458	1393	4.68
10	A₁	1377	1317	0.87
11	A₁	1200	1147	0.01
12	A₁	1098	1050	1.49
13	A₁	993	949	8.82
14	A₁	948	906	17.26
15	A₁	433	414	0.62
16	A₁	322	308	0.15
17	A₁	104	99	0.30
18	A₂	3150	3011	0.00
19	A₂	3123	2985	0.00
20	A₂	3035	2901	0.00
21	A₂	1547	1478	0.00
22	A₂	1342	1283	0.00
23	A₂	1289	1232	0.00
24	A₂	1196	1143	0.00
25	A₂	928	887	0.00
26	A₂	795	760	0.00
27	A₂	235	225	0.00
28	A₂	135	129	0.00
29	A₂	76	72	0.00
30	B₁	3151	3012	127.71
31	B₁	3123	2985	0.99
32	B₁	3034	2901	106.36
33	B₁	1547	1478	21.42
34	B₁	1344	1285	0.02
35	B₁	1293	1236	2.42
36	B₁	1220	1166	4.62
37	B₁	939	898	4.06
38	B₁	797	762	7.27
39	B₁	235	225	0.20
40	B₁	154	147	8.47
41	B₁	54	51	0.51
42	B₂	3157	3018	20.08
43	B₂	3082	2946	2.52
44	B₂	3061	2926	43.64
45	B₂	2991	2859	10.39
46	B₂	1562	1493	8.84
47	B₂	1549	1481	0.17
48	B₂	1541	1473	6.73
49	B₂	1462	1397	16.40
50	B₂	1423	1360	23.98
51	B₂	1360	1300	9.14
52	B₂	1166	1114	7.34
53	B₂	1145	1095	197.87
54	B₂	1089	1041	0.35
55	B₂	927	886	2.53
56	B₂	518	495	7.04
57	B₂	254	243	1.36

Unscaled Zero Point Vibrational Energy (zpe) 43203.8 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 41298.6 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
0.45253	0.02620	0.02548

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	0.364
C2	0.000	1.208	-0.420
C3	0.000	-1.208	-0.420
C4	0.000	2.387	0.535
C5	0.000	-2.387	0.535
C6	0.000	3.727	-0.199
C7	0.000	-3.727	-0.199
H8	0.889	1.236	-1.073
H9	-0.889	1.236	-1.073
H10	-0.889	-1.236	-1.073
H11	0.889	-1.236	-1.073
H12	0.879	2.305	1.185
H13	-0.879	2.305	1.185
H14	-0.879	-2.305	1.185
H15	0.879	-2.305	1.185
H16	0.000	4.563	0.508
H17	-0.886	3.832	-0.838
H18	0.886	3.832	-0.838
H19	0.000	-4.563	0.508
H20	0.886	-3.832	-0.838
H21	-0.886	-3.832	-0.838

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		1.4401	1.4401	2.3929	2.3929	3.7693	3.7693	2.0933	2.0933	2.0933	2.0933	2.6003	2.6003	2.6003	2.6003	4.5649	4.1126	4.1126	4.5649	4.1126	4.1126
C2	1.4401		2.4155	1.5173	3.7193	2.5289	4.9397	1.1032	1.1032	2.6810	2.6810	2.1341	2.1341	3.9613	3.9613	3.4809	2.8010	2.8010	5.8446	5.1341	5.1341
C3	1.4401	2.4155		3.7193	1.5173	4.9397	2.5289	2.6810	2.6810	1.1032	1.1032	3.9613	3.9613	2.1341	2.1341	5.8446	5.1341	5.1341	3.4809	2.8010	2.8010
C4	2.3929	1.5173	3.7193		4.7737	1.5281	6.1578	2.1677	2.1677	4.0619	4.0619	1.0966	1.0966	4.8179	4.8179	2.1760	2.1810	2.1810	6.9496	6.4298	6.4298
C5	2.3929	3.7193	1.5173	4.7737		6.1578	1.5281	4.0619	4.0619	2.1677	2.1677	4.8179	4.8179	1.0966	1.0966	6.9496	6.4298	6.4298	2.1760	2.1810	2.1810
C6	3.7693	2.5289	4.9397	1.5281	6.1578		7.4540	2.7855	2.7855	5.1170	5.1170	2.1703	2.1703	6.2513	6.2513	1.0946	1.0967	1.0967	8.3198	7.6375	7.6375
C7	3.7693	4.9397	2.5289	6.1578	1.5281	7.4540		5.1170	5.1170	2.7855	2.7855	6.2513	6.2513	2.1703	2.1703	8.3198	7.6375	7.6375	1.0946	1.0967	1.0967
H8	2.0933	1.1032	2.6810	2.1677	4.0619	2.7855	5.1170		1.7784	3.0451	2.4719	2.4979	3.0607	4.5568	4.1996	3.7888	3.1536	2.6068	6.0755	5.0735	5.3749
H9	2.0933	1.1032	2.6810	2.1677	4.0619	2.7855	5.1170	1.7784		2.4719	3.0451	3.0607	2.4979	4.1996	4.5568	3.7888	2.6068	3.1536	6.0755	5.3749	5.0735
H10	2.0933	2.6810	1.1032	4.0619	2.1677	5.1170	2.7855	3.0451	2.4719		1.7784	4.5568	4.1996	2.4979	3.0607	6.0755	5.0735	5.3749	3.7888	3.1536	2.6068
H11	2.0933	2.6810	1.1032	4.0619	2.1677	5.1170	2.7855	2.4719	3.0451	1.7784		4.1996	4.5568	3.0607	2.4979	6.0755	5.3749	5.0735	3.7888	2.6068	3.1536
H12	2.6003	2.1341	3.9613	1.0966	4.8179	2.1703	6.2513	2.4979	3.0607	4.5568	4.1996		1.7590	4.9348	4.6107	2.5155	3.0881	2.5340	6.9571	6.4621	6.6988
H13	2.6003	2.1341	3.9613	1.0966	4.8179	2.1703	6.2513	3.0607	2.4979	4.1996	4.5568	1.7590		4.6107	4.9348	2.5155	2.5340	3.0881	6.9571	6.6988	6.4621
H14	2.6003	3.9613	2.1341	4.8179	1.0966	6.2513	2.1703	4.5568	4.1996	2.4979	3.0607	4.9348	4.6107		1.7590	6.9571	6.4621	6.6988	2.5155	3.0881	2.5340
H15	2.6003	3.9613	2.1341	4.8179	1.0966	6.2513	2.1703	4.1996	4.5568	3.0607	2.4979	4.6107	4.9348	1.7590		6.9571	6.6988	6.4621	2.5155	2.5340	3.0881
H16	4.5649	3.4809	5.8446	2.1760	6.9496	1.0946	8.3198	3.7888	3.7888	6.0755	6.0755	2.5155	2.5155	6.9571	6.9571		1.7686	1.7686	9.1254	8.5479	8.5479
H17	4.1126	2.8010	5.1341	2.1810	6.4298	1.0967	7.6375	3.1536	2.6068	5.0735	5.3749	3.0881	2.5340	6.4621	6.6988	1.7686		1.7711	8.5479	7.8662	7.6642
H18	4.1126	2.8010	5.1341	2.1810	6.4298	1.0967	7.6375	2.6068	3.1536	5.3749	5.0735	2.5340	3.0881	6.6988	6.4621	1.7686	1.7711		8.5479	7.6642	7.8662
H19	4.5649	5.8446	3.4809	6.9496	2.1760	8.3198	1.0946	6.0755	6.0755	3.7888	3.7888	6.9571	6.9571	2.5155	2.5155	9.1254	8.5479	8.5479		1.7686	1.7686
H20	4.1126	5.1341	2.8010	6.4298	2.1810	7.6375	1.0967	5.0735	5.3749	3.1536	2.6068	6.4621	6.6988	3.0881	2.5340	8.5479	7.8662	7.6642	1.7686		1.7711
H21	4.1126	5.1341	2.8010	6.4298	2.1810	7.6375	1.0967	5.3749	5.0735	2.6068	3.1536	6.6988	6.4621	2.5340	3.0881	8.5479	7.6642	7.8662	1.7686	1.7711

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	107.995	O1	C2	H8	110.088
O1	C2	H9	110.088	O1	C3	C5	107.995
O1	C3	H10	110.088	O1	C3	H11	110.088
C2	O1	C3	114.005	C2	C4	C6	112.281
C2	C4	H12	108.381	C2	C4	H13	108.381
C3	C5	C7	112.281	C3	C5	H14	108.381
C3	C5	H15	108.381	C4	C2	H8	110.632
C4	C2	H9	110.632	C4	C6	H16	111.056
C4	C6	H17	111.326	C4	C6	H18	111.326
C5	C3	H10	110.632	C5	C3	H11	110.632
C5	C7	H19	111.056	C5	C7	H20	111.326
C5	C7	H21	111.326	C6	C4	H12	110.483
C6	C4	H13	110.483	C7	C5	H14	110.483
C7	C5	H15	110.483	H8	C2	H9	107.416
H10	C3	H11	107.416	H12	C4	H13	106.637
H14	C5	H15	106.637	H16	C6	H17	107.625
H16	C6	H18	107.625	H17	C6	H18	107.702
H19	C7	H20	107.625	H19	C7	H21	107.625
H20	C7	H21	107.702

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.554
2	C	-0.039
3	C	-0.039
4	C	-0.324
5	C	-0.324
6	C	-0.505
7	C	-0.505
8	H	0.145
9	H	0.145
10	H	0.145
11	H	0.145
12	H	0.179
13	H	0.179
14	H	0.179
15	H	0.179
16	H	0.171
17	H	0.163
18	H	0.163
19	H	0.171
20	H	0.163
21	H	0.163

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	-1.277	1.277
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.856	0.000	0.000
y	0.000	-42.483	0.000
z	0.000	0.000	-46.757

Traceless
	x	y	z
x	-1.237	0.000	0.000
y	0.000	3.824	0.000
z	0.000	0.000	-2.587

Polar
3z²-r²	-5.174
x²-y²	-3.373
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	8.950	0.000	0.000
y	0.000	12.601	0.000
z	0.000	0.000	9.166

<r²> (average value of r²) Å²

<r²>	438.446
(<r²>)^1/2	20.939

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-311.823206
Energy at 298.15K	-311.838997
HF Energy	-311.823206
Nuclear repulsion energy	323.982794

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	3177	3037	4.46
2	A	3149	3010	62.90
3	A	3116	2979	8.31
4	A	3071	2935	3.30
5	A	3065	2930	9.60
6	A	3043	2909	1.76
7	A	3003	2871	89.55
8	A	1570	1501	3.44
9	A	1556	1488	8.70
10	A	1540	1472	7.74
11	A	1527	1460	0.73
12	A	1472	1407	4.83
13	A	1448	1384	2.95
14	A	1418	1355	0.06
15	A	1341	1282	1.12
16	A	1284	1228	0.02
17	A	1202	1149	1.47
18	A	1161	1110	6.37
19	A	1120	1071	5.33
20	A	967	924	0.02
21	A	940	898	12.85
22	A	924	883	4.07
23	A	771	737	0.38
24	A	486	464	0.14
25	A	341	326	0.44
26	A	266	254	0.84
27	A	168	161	0.10
28	A	113	108	0.02
29	A	45	43	0.00
30	B	3176	3036	44.40
31	B	3149	3010	29.80
32	B	3116	2979	29.79
33	B	3070	2935	69.66
34	B	3066	2930	76.45
35	B	3042	2908	80.22
36	B	2995	2863	8.06
37	B	1556	1487	8.84
38	B	1552	1484	8.01
39	B	1539	1471	12.99
40	B	1527	1460	7.63
41	B	1454	1390	19.52
42	B	1417	1355	0.77
43	B	1404	1342	39.40
44	B	1333	1274	1.29
45	B	1290	1233	6.08
46	B	1205	1151	4.52
47	B	1161	1110	83.03
48	B	1140	1090	42.25
49	B	1055	1009	82.30
50	B	964	921	0.81
51	B	909	869	0.36
52	B	814	778	5.94
53	B	503	481	1.72
54	B	329	315	1.21
55	B	223	213	3.41
56	B	170	162	7.05
57	B	72	69	2.43

Unscaled Zero Point Vibrational Energy (zpe) 43256.9 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 41349.2 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
0.17611	0.03704	0.03536

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	0.118
C2	0.038	1.210	0.902
C3	-0.038	-1.210	0.902
C4	0.000	2.388	-0.054
C5	0.000	-2.388	-0.054
C6	-1.289	2.442	-0.872
C7	1.289	-2.442	-0.872
H8	-0.826	1.239	1.588
H9	0.954	1.228	1.515
H10	0.826	-1.239	1.588
H11	-0.954	-1.228	1.515
H12	0.866	2.315	-0.724
H13	0.123	3.311	0.528
H14	-0.866	-2.315	-0.724
H15	-0.123	-3.311	0.528
H16	-1.275	3.277	-1.581
H17	-1.417	1.512	-1.433
H18	-2.163	2.568	-0.221
H19	1.275	-3.277	-1.581
H20	1.417	-1.512	-1.433
H21	2.163	-2.568	-0.221

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		1.4419	1.4419	2.3944	2.3944	2.9336	2.9336	2.0917	2.0903	2.0917	2.0903	2.6111	3.3388	2.6111	3.3388	3.9052	2.5880	3.3746	3.9052	2.5880	3.3746
C2	1.4419		2.4203	1.5183	3.7228	2.5355	4.2481	1.1033	1.1019	2.6615	2.7023	2.1333	2.1363	3.9855	4.5391	3.4878	2.7675	2.8200	5.2747	3.8415	4.4771
C3	1.4419	2.4203		3.7228	1.5183	4.2481	2.5355	2.6615	2.7023	1.1033	1.1019	3.9855	4.5391	2.1333	2.1363	5.2747	3.8415	4.4771	3.4878	2.7675	2.8200
C4	2.3944	1.5183	3.7228		4.7763	1.5273	5.0658	2.1675	2.1723	4.0659	4.0558	1.0973	1.0985	4.8287	5.7303	2.1786	2.1619	2.1767	6.0040	4.3723	5.4101
C5	2.3944	3.7228	1.5183	4.7763		5.0658	1.5273	4.0659	4.0558	2.1675	2.1723	4.8287	5.7303	1.0973	1.0985	6.0040	4.3723	5.4101	2.1786	2.1619	2.1767
C6	2.9336	2.5355	4.2481	1.5273	5.0658		5.5229	2.7771	3.4932	4.9061	4.3910	2.1638	2.1704	4.7781	6.0349	1.0951	1.0935	1.0970	6.3074	4.8238	6.1189
C7	2.9336	4.2481	2.5355	5.0658	1.5273	5.5229		4.9061	4.3910	2.7771	3.4932	4.7781	6.0349	2.1638	2.1704	6.3074	4.8238	6.1189	1.0951	1.0935	1.0970
H8	2.0917	1.1033	2.6615	2.1675	4.0659	2.7771	4.9061		1.7810	2.9773	2.4712	3.0599	2.5135	4.2395	4.7241	3.7941	3.0895	2.6127	5.9028	4.6599	5.1666
H9	2.0903	1.1019	2.7023	2.1723	4.0558	3.4932	4.3910	1.7810		2.4712	3.1100	2.4904	2.4501	4.5692	4.7685	4.3303	3.7932	3.8111	5.4755	4.0510	4.3457
H10	2.0917	2.6615	1.1033	4.0659	2.1675	4.9061	2.7771	2.9773	2.4712		1.7810	4.2395	4.7241	3.0599	2.5135	5.9028	4.6599	5.1666	3.7941	3.0895	2.6127
H11	2.0903	2.7023	1.1019	4.0558	2.1723	4.3910	3.4932	2.4712	3.1100	1.7810		4.5692	4.7685	2.4904	2.4501	5.4755	4.0510	4.3457	4.3303	3.7932	3.8111
H12	2.6111	2.1333	3.9855	1.0973	4.8287	2.1638	4.7781	3.0599	2.4904	4.2395	4.5692		1.7642	4.9432	5.8481	2.4989	2.5213	3.0808	5.6717	3.9307	5.0771
H13	3.3388	2.1363	4.5391	1.0985	5.7303	2.1704	6.0349	2.5135	2.4501	4.7241	4.7685	1.7642		5.8481	6.6270	2.5310	3.0747	2.5181	7.0126	5.3647	6.2678
H14	2.6111	3.9855	2.1333	4.8287	1.0973	4.7781	2.1638	4.2395	4.5692	3.0599	2.4904	4.9432	5.8481		1.7642	5.6717	3.9307	5.0771	2.4989	2.5213	3.0808
H15	3.3388	4.5391	2.1363	5.7303	1.0985	6.0349	2.1704	4.7241	4.7685	2.5135	2.4501	5.8481	6.6270	1.7642		7.0126	5.3647	6.2678	2.5310	3.0747	2.5181
H16	3.9052	3.4878	5.2747	2.1786	6.0040	1.0951	6.3074	3.7941	4.3303	5.9028	5.4755	2.4989	2.5310	5.6717	7.0126		1.7766	1.7720	7.0322	5.4954	6.9160
H17	2.5880	2.7675	3.8415	2.1619	4.3723	1.0935	4.8238	3.0895	3.7932	4.6599	4.0510	2.5213	3.0747	3.9307	5.3647	1.7766		1.7720	5.4954	4.1438	5.5612
H18	3.3746	2.8200	4.4771	2.1767	5.4101	1.0970	6.1189	2.6127	3.8111	5.1666	4.3457	3.0808	2.5181	5.0771	6.2678	1.7720	1.7720		6.9160	5.5612	6.7150
H19	3.9052	5.2747	3.4878	6.0040	2.1786	6.3074	1.0951	5.9028	5.4755	3.7941	4.3303	5.6717	7.0126	2.4989	2.5310	7.0322	5.4954	6.9160		1.7766	1.7720
H20	2.5880	3.8415	2.7675	4.3723	2.1619	4.8238	1.0935	4.6599	4.0510	3.0895	3.7932	3.9307	5.3647	2.5213	3.0747	5.4954	4.1438	5.5612	1.7766		1.7720
H21	3.3746	4.4771	2.8200	5.4101	2.1767	6.1189	1.0970	5.1666	4.3457	2.6127	3.8111	5.0771	6.2678	3.0808	2.5181	6.9160	5.5612	6.7150	1.7720	1.7720

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	107.940	O1	C2	H8	109.823
O1	C2	H9	109.793	O1	C3	C5	107.940
O1	C3	H10	109.823	O1	C3	H11	109.793
C2	O1	C3	114.133	C2	C4	C6	112.714
C2	C4	H12	108.217	C2	C4	H13	108.381
C3	C5	C7	112.714	C3	C5	H14	108.217
C3	C5	H15	108.381	C4	C2	H8	110.546
C4	C2	H9	111.006	C4	C6	H16	111.283
C4	C6	H17	110.052	C4	C6	H18	111.017
C5	C3	H10	110.546	C5	C3	H11	111.006
C5	C7	H19	111.283	C5	C7	H20	110.052
C5	C7	H21	111.017	C6	C4	H12	109.981
C6	C4	H13	110.430	C7	C5	H14	109.981
C7	C5	H15	110.430	H8	C2	H9	107.734
H10	C3	H11	107.734	H12	C4	H13	106.921
H14	C5	H15	106.921	H16	C6	H17	108.534
H16	C6	H18	107.864	H17	C6	H18	107.982
H19	C7	H20	108.534	H19	C7	H21	107.864
H20	C7	H21	107.982

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.546
2	C	-0.047
3	C	-0.047
4	C	-0.329
5	C	-0.329
6	C	-0.489
7	C	-0.489
8	H	0.145
9	H	0.150
10	H	0.145
11	H	0.150
12	H	0.178
13	H	0.159
14	H	0.178
15	H	0.159
16	H	0.159
17	H	0.193
18	H	0.154
19	H	0.159
20	H	0.193
21	H	0.154

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	1.305	1.305
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.550	0.464	0.000
y	0.464	-43.375	0.000
z	0.000	0.000	-45.056

Traceless
	x	y	z
x	-2.335	0.464	0.000
y	0.464	2.429	0.000
z	0.000	0.000	-0.094

Polar
3z²-r²	-0.188
x²-y²	-3.176
xy	0.464
xz	0.000
yz	0.000

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

	x	y	z
x	9.345	-0.463	0.000
y	-0.463	11.573	0.000
z	0.000	0.000	9.485

<r²> (average value of r²) Å²

<r²>	344.398
(<r²>)^1/2	18.558

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)