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/6-311G**

	hartrees
Energy at 0K	-311.990378
Energy at 298.15K	-312.005910
HF Energy	-311.990378
Nuclear repulsion energy	315.647115

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3002	43.11
2	A₁	3059	2935	51.11
3	A₁	3045	2922	16.99
4	A₁	2968	2848	93.89
5	A₁	1533	1470	3.53
6	A₁	1505	1444	8.86
7	A₁	1491	1431	0.00
8	A₁	1459	1400	0.11
9	A₁	1410	1353	2.42
10	A₁	1338	1284	2.34
11	A₁	1186	1138	2.96
12	A₁	1085	1041	9.29
13	A₁	1030	988	17.59
14	A₁	929	891	8.64
15	A₁	433	416	0.46
16	A₁	321	308	0.24
17	A₁	103	99	0.13
18	A₂	3120	2993	0.00
19	A₂	3094	2969	0.00
20	A₂	2993	2871	0.00
21	A₂	1496	1435	0.00
22	A₂	1316	1262	0.00
23	A₂	1267	1216	0.00
24	A₂	1178	1130	0.00
25	A₂	896	860	0.00
26	A₂	768	736	0.00
27	A₂	231	222	0.00
28	A₂	137	131	0.00
29	A₂	75	72	0.00
30	B₁	3120	2994	122.05
31	B₁	3094	2969	4.08
32	B₁	2990	2868	112.32
33	B₁	1496	1435	17.70
34	B₁	1318	1265	1.27
35	B₁	1275	1223	4.15
36	B₁	1200	1152	4.25
37	B₁	909	872	3.73
38	B₁	770	739	4.37
39	B₁	234	224	0.24
40	B₁	158	152	5.20
41	B₁	56	54	0.23
42	B₂	3129	3002	21.22
43	B₂	3059	2935	3.46
44	B₂	3045	2921	37.78
45	B₂	2957	2837	13.81
46	B₂	1514	1453	11.06
47	B₂	1502	1441	0.90
48	B₂	1490	1429	1.98
49	B₂	1413	1355	11.69
50	B₂	1408	1351	32.82
51	B₂	1324	1270	7.06
52	B₂	1192	1144	251.16
53	B₂	1134	1088	2.74
54	B₂	1071	1028	0.15
55	B₂	907	870	2.28
56	B₂	518	497	5.65
57	B₂	250	239	0.71

Unscaled Zero Point Vibrational Energy (zpe) 42564.4 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 40836.3 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/6-311G**

A	B	C
0.45563	0.02673	0.02598

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.387
C2	0.000	1.172	-0.390
C3	0.000	-1.172	-0.390
C4	0.000	2.373	0.532
C5	0.000	-2.373	0.532
C6	0.000	3.690	-0.231
C7	0.000	-3.690	-0.231
H8	0.887	1.195	-1.046
H9	-0.887	1.195	-1.046
H10	-0.887	-1.195	-1.046
H11	0.887	-1.195	-1.046
H12	0.878	2.307	1.183
H13	-0.878	2.307	1.183
H14	-0.878	-2.307	1.183
H15	0.878	-2.307	1.183
H16	0.000	4.542	0.454
H17	-0.883	3.781	-0.871
H18	0.883	3.781	-0.871
H19	0.000	-4.542	0.454
H20	0.883	-3.781	-0.871
H21	-0.883	-3.781	-0.871

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		1.4058	1.4058	2.3772	2.3772	3.7411	3.7411	2.0657	2.0657	2.0657	2.0657	2.5937	2.5937	2.5937	2.5937	4.5426	4.0814	4.0814	4.5426	4.0814	4.0814
C2	1.4058		2.3440	1.5135	3.6626	2.5229	4.8644	1.1036	1.1036	2.6117	2.6117	2.1289	2.1289	3.9176	3.9176	3.4740	2.7963	2.7963	5.7759	5.0542	5.0542
C3	1.4058	2.3440		3.6626	1.5135	4.8644	2.5229	2.6117	2.6117	1.1036	1.1036	3.9176	3.9176	2.1289	2.1289	5.7759	5.0542	5.0542	3.4740	2.7963	2.7963
C4	2.3772	1.5135	3.6626		4.7456	1.5216	6.1103	2.1591	2.1591	4.0007	4.0007	1.0951	1.0951	4.8059	4.8059	2.1707	2.1750	2.1750	6.9153	6.3732	6.3732
C5	2.3772	3.6626	1.5135	4.7456		6.1103	1.5216	4.0007	4.0007	2.1591	2.1591	4.8059	4.8059	1.0951	1.0951	6.9153	6.3732	6.3732	2.1707	2.1750	2.1750
C6	3.7411	2.5229	4.8644	1.5216	6.1103		7.3797	2.7703	2.7703	5.0315	5.0315	2.1634	2.1634	6.2234	6.2234	1.0928	1.0948	1.0948	8.2603	7.5501	7.5501
C7	3.7411	4.8644	2.5229	6.1103	1.5216	7.3797		5.0315	5.0315	2.7703	2.7703	6.2234	6.2234	2.1634	2.1634	8.2603	7.5501	7.5501	1.0928	1.0948	1.0948
H8	2.0657	1.1036	2.6117	2.1591	4.0007	2.7703	5.0315		1.7742	2.9770	2.3905	2.4905	3.0526	4.5109	4.1512	3.7731	3.1387	2.5917	5.9960	4.9794	5.2848
H9	2.0657	1.1036	2.6117	2.1591	4.0007	2.7703	5.0315	1.7742		2.3905	2.9770	3.0526	2.4905	4.1512	4.5109	3.7731	2.5917	3.1387	5.9960	5.2848	4.9794
H10	2.0657	2.6117	1.1036	4.0007	2.1591	5.0315	2.7703	2.9770	2.3905		1.7742	4.5109	4.1512	2.4905	3.0526	5.9960	4.9794	5.2848	3.7731	3.1387	2.5917
H11	2.0657	2.6117	1.1036	4.0007	2.1591	5.0315	2.7703	2.3905	2.9770	1.7742		4.1512	4.5109	3.0526	2.4905	5.9960	5.2848	4.9794	3.7731	2.5917	3.1387
H12	2.5937	2.1289	3.9176	1.0951	4.8059	2.1634	6.2234	2.4905	3.0526	4.5109	4.1512		1.7560	4.9370	4.6142	2.5095	3.0810	2.5279	6.9436	6.4252	6.6622
H13	2.5937	2.1289	3.9176	1.0951	4.8059	2.1634	6.2234	3.0526	2.4905	4.1512	4.5109	1.7560		4.6142	4.9370	2.5095	2.5279	3.0810	6.9436	6.6622	6.4252
H14	2.5937	3.9176	2.1289	4.8059	1.0951	6.2234	2.1634	4.5109	4.1512	2.4905	3.0526	4.9370	4.6142		1.7560	6.9436	6.4252	6.6622	2.5095	3.0810	2.5279
H15	2.5937	3.9176	2.1289	4.8059	1.0951	6.2234	2.1634	4.1512	4.5109	3.0526	2.4905	4.6142	4.9370	1.7560		6.9436	6.6622	6.4252	2.5095	2.5279	3.0810
H16	4.5426	3.4740	5.7759	2.1707	6.9153	1.0928	8.2603	3.7731	3.7731	5.9960	5.9960	2.5095	2.5095	6.9436	6.9436		1.7645	1.7645	9.0841	8.4740	8.4740
H17	4.0814	2.7963	5.0542	2.1750	6.3732	1.0948	7.5501	3.1387	2.5917	4.9794	5.2848	3.0810	2.5279	6.4252	6.6622	1.7645		1.7666	8.4740	7.7658	7.5621
H18	4.0814	2.7963	5.0542	2.1750	6.3732	1.0948	7.5501	2.5917	3.1387	5.2848	4.9794	2.5279	3.0810	6.6622	6.4252	1.7645	1.7666		8.4740	7.5621	7.7658
H19	4.5426	5.7759	3.4740	6.9153	2.1707	8.2603	1.0928	5.9960	5.9960	3.7731	3.7731	6.9436	6.9436	2.5095	2.5095	9.0841	8.4740	8.4740		1.7645	1.7645
H20	4.0814	5.0542	2.7963	6.3732	2.1750	7.5501	1.0948	4.9794	5.2848	3.1387	2.5917	6.4252	6.6622	3.0810	2.5279	8.4740	7.7658	7.5621	1.7645		1.7666
H21	4.0814	5.0542	2.7963	6.3732	2.1750	7.5501	1.0948	5.2848	4.9794	2.5917	3.1387	6.6622	6.4252	2.5279	3.0810	8.4740	7.5621	7.7658	1.7645	1.7666

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	108.985	O1	C2	H8	110.232
O1	C2	H9	110.232	O1	C3	C5	108.985
O1	C3	H10	110.232	O1	C3	H11	110.232
C2	O1	C3	112.963	C2	C4	C6	112.448
C2	C4	H12	108.323	C2	C4	H13	108.323
C3	C5	C7	112.448	C3	C5	H14	108.323
C3	C5	H15	108.323	C4	C2	H8	110.190
C4	C2	H9	110.190	C4	C6	H16	111.192
C4	C6	H17	111.413	C4	C6	H18	111.413
C5	C3	H10	110.190	C5	C3	H11	110.190
C5	C7	H19	111.192	C5	C7	H20	111.413
C5	C7	H21	111.413	C6	C4	H12	110.472
C6	C4	H13	110.472	C7	C5	H14	110.472
C7	C5	H15	110.472	H8	C2	H9	106.999
H10	C3	H11	106.999	H12	C4	H13	106.593
H14	C5	H15	106.593	H16	C6	H17	107.527
H16	C6	H18	107.527	H17	C6	H18	107.568
H19	C7	H20	107.527	H19	C7	H21	107.527
H20	C7	H21	107.568

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.364
2	C	-0.003
3	C	-0.003
4	C	-0.297
5	C	-0.297
6	C	-0.352
7	C	-0.352
8	H	0.098
9	H	0.098
10	H	0.098
11	H	0.098
12	H	0.134
13	H	0.134
14	H	0.134
15	H	0.134
16	H	0.129
17	H	0.121
18	H	0.121
19	H	0.129
20	H	0.121
21	H	0.121

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	-0.927	0.927
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.049	0.000	0.000
y	0.000	-43.925	0.000
z	0.000	0.000	-47.369

Traceless
	x	y	z
x	-0.402	0.000	0.000
y	0.000	2.784	0.000
z	0.000	0.000	-2.382

Polar
3z²-r²	-4.764
x²-y²	-2.124
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	9.691	0.000	0.000
y	0.000	13.855	0.000
z	0.000	0.000	10.156

<r²> (average value of r²) Å²

<r²>	431.283
(<r²>)^1/2	20.767

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G**

	hartrees
Energy at 0K	-311.991426
Energy at 298.15K	-312.007186
HF Energy	-311.991426
Nuclear repulsion energy	326.160914

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3016	5.73
2	A	3122	2995	59.38
3	A	3090	2965	10.94
4	A	3052	2929	3.20
5	A	3049	2925	6.74
6	A	3001	2879	9.93
7	A	2970	2850	97.28
8	A	1528	1466	4.87
9	A	1507	1446	4.97
10	A	1490	1430	7.03
11	A	1473	1413	1.15
12	A	1451	1392	1.98
13	A	1409	1352	3.06
14	A	1374	1319	0.02
15	A	1317	1263	3.60
16	A	1273	1221	0.27
17	A	1185	1137	8.08
18	A	1150	1103	10.39
19	A	1103	1058	7.89
20	A	967	927	7.46
21	A	924	887	7.19
22	A	913	876	0.01
23	A	754	723	0.18
24	A	483	464	0.12
25	A	334	320	0.32
26	A	269	258	0.51
27	A	167	161	0.04
28	A	113	109	0.02
29	A	46	44	0.00
30	B	3143	3015	49.56
31	B	3122	2995	28.13
32	B	3090	2965	26.59
33	B	3052	2928	75.56
34	B	3049	2925	45.36
35	B	2998	2876	101.15
36	B	2960	2839	16.36
37	B	1507	1446	0.02
38	B	1505	1444	16.23
39	B	1489	1429	10.88
40	B	1473	1413	5.94
41	B	1409	1352	16.45
42	B	1398	1341	31.66
43	B	1370	1314	11.60
44	B	1307	1254	4.58
45	B	1281	1229	7.41
46	B	1195	1147	143.30
47	B	1179	1131	52.50
48	B	1117	1072	12.63
49	B	1037	995	35.03
50	B	935	897	1.07
51	B	895	859	0.61
52	B	787	755	3.03
53	B	501	481	1.53
54	B	324	311	0.53
55	B	221	212	2.64
56	B	171	164	4.20
57	B	77	74	1.35

Unscaled Zero Point Vibrational Energy (zpe) 42622.8 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 40892.3 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/6-311G**

A	B	C
0.18017	0.03738	0.03560

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.111
C2	0.026	1.173	0.886
C3	-0.026	-1.173	0.886
C4	0.000	2.375	-0.035
C5	0.000	-2.375	-0.035
C6	-1.266	2.454	-0.876
C7	1.266	-2.454	-0.876
H8	-0.844	1.196	1.565
H9	0.931	1.190	1.515
H10	0.844	-1.196	1.565
H11	-0.931	-1.190	1.515
H12	0.881	2.330	-0.685
H13	0.107	3.277	0.579
H14	-0.881	-2.330	-0.685
H15	-0.107	-3.277	0.579
H16	-1.244	3.317	-1.547
H17	-1.380	1.552	-1.481
H18	-2.154	2.546	-0.242
H19	1.244	-3.317	-1.547
H20	1.380	-1.552	-1.481
H21	2.154	-2.546	-0.242

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		1.4067	1.4067	2.3799	2.3799	2.9325	2.9325	2.0635	2.0627	2.0635	2.0627	2.6152	3.3123	2.6152	3.3123	3.9115	2.6167	3.3538	3.9115	2.6167	3.3538
C2	1.4067		2.3472	1.5146	3.6664	2.5329	4.2193	1.1040	1.1022	2.5968	2.6258	2.1301	2.1278	3.9454	4.4632	3.4831	2.7792	2.8126	5.2507	3.8557	4.4314
C3	1.4067	2.3472		3.6664	1.5146	4.2193	2.5329	2.5968	2.6258	1.1040	1.1022	3.9454	4.4632	2.1301	2.1278	5.2507	3.8557	4.4314	3.4831	2.7792	2.8126
C4	2.3799	1.5146	3.6664		4.7508	1.5220	5.0633	2.1596	2.1621	4.0032	3.9973	1.0957	1.0962	4.8315	5.6869	2.1733	2.1617	2.1708	6.0200	4.4073	5.3765
C5	2.3799	3.6664	1.5146	4.7508		5.0633	1.5220	4.0032	3.9973	2.1596	2.1621	4.8315	5.6869	1.0957	1.0962	6.0200	4.4073	5.3765	2.1733	2.1617	2.1708
C6	2.9325	2.5329	4.2193	1.5220	5.0633		5.5231	2.7786	3.4847	4.8719	4.3713	2.1590	2.1632	4.8040	6.0260	1.0933	1.0920	1.0952	6.3294	4.8394	6.0914
C7	2.9325	4.2193	2.5329	5.0633	1.5220	5.5231		4.8719	4.3713	2.7786	3.4847	4.8040	6.0260	2.1590	2.1632	6.3294	4.8394	6.0914	1.0933	1.0920	1.0952
H8	2.0635	1.1040	2.5968	2.1596	4.0032	2.7786	4.8719		1.7761	2.9277	2.3875	3.0537	2.4919	4.1828	4.6394	3.7877	3.1134	2.6086	5.8665	4.6667	5.1244
H9	2.0627	1.1022	2.6258	2.1621	3.9973	3.4847	4.3713	1.7761		2.3875	3.0213	2.4784	2.4317	4.5291	4.6805	4.3171	3.8011	3.8008	5.4577	4.0863	4.3059
H10	2.0635	2.5968	1.1040	4.0032	2.1596	4.8719	2.7786	2.9277	2.3875		1.7761	4.1828	4.6394	3.0537	2.4919	5.8665	4.6667	5.1244	3.7877	3.1134	2.6086
H11	2.0627	2.6258	1.1022	3.9973	2.1621	4.3713	3.4847	2.3875	3.0213	1.7761		4.5291	4.6805	2.4784	2.4317	5.4577	4.0863	4.3059	4.3171	3.8011	3.8008
H12	2.6152	2.1301	3.9454	1.0957	4.8315	2.1590	4.8040	3.0537	2.4784	4.1828	4.5291		1.7587	4.9827	5.8326	2.4971	2.5200	3.0749	5.7244	3.9949	5.0595
H13	3.3123	2.1278	4.4632	1.0962	5.6869	2.1632	6.0260	2.4919	2.4317	4.6394	4.6805	1.7587		5.8326	6.5581	2.5199	3.0708	2.5142	7.0215	5.4029	6.2273
H14	2.6152	3.9454	2.1301	4.8315	1.0957	4.8040	2.1590	4.1828	4.5291	3.0537	2.4784	4.9827	5.8326		1.7587	5.7244	3.9949	5.0595	2.4971	2.5200	3.0749
H15	3.3123	4.4632	2.1278	5.6869	1.0962	6.0260	2.1632	4.6394	4.6805	2.4919	2.4317	5.8326	6.5581	1.7587		7.0215	5.4029	6.2273	2.5199	3.0708	2.5142
H16	3.9115	3.4831	5.2507	2.1733	6.0200	1.0933	6.3294	3.7877	4.3171	5.8665	5.4577	2.4971	2.5199	5.7244	7.0215		1.7709	1.7679	7.0855	5.5319	6.9016
H17	2.6167	2.7792	3.8557	2.1617	4.4073	1.0920	4.8394	3.1134	3.8011	4.6667	4.0863	2.5200	3.0708	3.9949	5.4029	1.7709		1.7672	5.5319	4.1538	5.5518
H18	3.3538	2.8126	4.4314	2.1708	5.3765	1.0952	6.0914	2.6086	3.8008	5.1244	4.3059	3.0749	2.5142	5.0595	6.2273	1.7679	1.7672		6.9016	5.5518	6.6705
H19	3.9115	5.2507	3.4831	6.0200	2.1733	6.3294	1.0933	5.8665	5.4577	3.7877	4.3171	5.7244	7.0215	2.4971	2.5199	7.0855	5.5319	6.9016		1.7709	1.7679
H20	2.6167	3.8557	2.7792	4.4073	2.1617	4.8394	1.0920	4.6667	4.0863	3.1134	3.8011	3.9949	5.4029	2.5200	3.0708	5.5319	4.1538	5.5518	1.7709		1.7672
H21	3.3538	4.4314	2.8126	5.3765	2.1708	6.0914	1.0952	5.1244	4.3059	2.6086	3.8008	5.0595	6.2273	3.0749	2.5142	6.9016	5.5518	6.6705	1.7679	1.7672

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	109.051	O1	C2	H8	109.963
O1	C2	H9	110.006	O1	C3	C5	109.051
O1	C3	H10	109.963	O1	C3	H11	110.006
C2	O1	C3	113.080	C2	C4	C6	113.052
C2	C4	H12	108.313	C2	C4	H13	108.106
C3	C5	C7	113.052	C3	C5	H14	108.313
C3	C5	H15	108.106	C4	C2	H8	110.134
C4	C2	H9	110.444	C4	C6	H16	111.349
C4	C6	H17	110.495	C4	C6	H18	111.034
C5	C3	H10	110.134	C5	C3	H11	110.444
C5	C7	H19	111.349	C5	C7	H20	110.495
C5	C7	H21	111.034	C6	C4	H12	110.063
C6	C4	H13	110.366	C7	C5	H14	110.063
C7	C5	H15	110.366	H8	C2	H9	107.229
H10	C3	H11	107.229	H12	C4	H13	106.712
H14	C5	H15	106.712	H16	C6	H17	108.265
H16	C6	H18	107.768	H17	C6	H18	107.795
H19	C7	H20	108.265	H19	C7	H21	107.768
H20	C7	H21	107.795

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.362
2	C	-0.022
3	C	-0.022
4	C	-0.295
5	C	-0.295
6	C	-0.341
7	C	-0.341
8	H	0.100
9	H	0.108
10	H	0.100
11	H	0.108
12	H	0.135
13	H	0.123
14	H	0.135
15	H	0.123
16	H	0.122
17	H	0.139
18	H	0.114
19	H	0.122
20	H	0.139
21	H	0.114

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	1.006	1.006
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.018	0.386	0.000
y	0.386	-44.125	0.000
z	0.000	0.000	-45.972

Traceless
	x	y	z
x	-1.969	0.386	0.000
y	0.386	2.370	0.000
z	0.000	0.000	-0.401

Polar
3z²-r²	-0.801
x²-y²	-2.893
xy	0.386
xz	0.000
yz	0.000

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

	x	y	z
x	10.366	-0.517	0.000
y	-0.517	12.506	0.000
z	0.000	0.000	10.517

<r²> (average value of r²) Å²

<r²>	342.184
(<r²>)^1/2	18.498

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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