CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31+G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at mPW1PW91/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-235.816885
Energy at 298.15K	-235.829095
HF Energy	-235.816885
Nuclear repulsion energy	226.528637

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3011	53.37
2	A	3149	2997	19.33
3	A	3143	2992	15.84
4	A	3143	2991	24.80
5	A	3137	2985	51.10
6	A	3112	2962	18.01
7	A	3104	2955	19.48
8	A	3083	2934	6.75
9	A	3059	2911	42.69
10	A	3057	2910	29.74
11	A	3051	2904	40.15
12	A	3033	2887	24.12
13	A	1765	1680	0.42
14	A	1514	1441	8.96
15	A	1507	1434	8.10
16	A	1500	1428	4.47
17	A	1499	1427	10.34
18	A	1486	1414	6.76
19	A	1484	1413	3.93
20	A	1422	1353	1.65
21	A	1421	1352	5.24
22	A	1396	1328	0.50
23	A	1349	1284	0.86
24	A	1341	1276	0.52
25	A	1322	1258	0.07
26	A	1292	1230	3.96
27	A	1255	1195	0.27
28	A	1186	1129	0.04
29	A	1123	1069	1.12
30	A	1109	1056	3.27
31	A	1070	1018	1.06
32	A	1069	1018	2.72
33	A	1047	996	7.27
34	A	1005	956	44.66
35	A	934	889	6.57
36	A	911	867	2.56
37	A	879	836	0.26
38	A	785	747	0.50
39	A	746	710	2.67
40	A	533	508	0.14
41	A	390	371	1.53
42	A	312	297	0.97
43	A	285	271	1.91
44	A	246	234	0.05
45	A	208	198	0.95
46	A	144	137	0.35
47	A	97	92	0.10
48	A	78	75	0.33

Unscaled Zero Point Vibrational Energy (zpe) 36469.5 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 34711.7 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 mPW1PW91/6-31+G**

A	B	C
0.50508	0.04015	0.03964

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.184	0.211	-0.157
C2	1.806	-0.369	-0.212
C3	0.739	0.116	0.428
C4	-0.642	-0.463	0.372
C5	-1.685	0.517	-0.178
C6	-3.096	-0.061	-0.184
H7	3.218	1.103	0.475
H8	3.903	-0.514	0.241
H9	3.538	0.489	-1.156
H10	1.683	-1.262	-0.826
H11	0.860	1.010	1.041
H12	-0.951	-0.768	1.382
H13	-0.636	-1.374	-0.239
H14	-1.396	0.810	-1.194
H15	-1.666	1.436	0.421
H16	-3.819	0.656	-0.582
H17	-3.151	-0.964	-0.800
H18	-3.417	-0.331	0.827

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4962	2.5160	3.9211	4.8785	6.2857	1.0930	1.0957	1.0957	2.2074	2.7342	4.5191	4.1369	4.7343	5.0358	7.0304	6.4750	6.6962
C2	1.4962		1.3353	2.5187	3.6015	4.9114	2.1522	2.1506	2.1508	1.0908	2.0901	3.2093	2.6411	3.5506	3.9641	5.7298	5.0269	5.3257
C3	2.5160	1.3353		1.4982	2.5299	3.8868	2.6692	3.2318	3.2376	2.0881	1.0917	2.1320	2.1337	2.7692	2.7435	4.6996	4.2191	4.1989
C4	3.9211	2.5187	1.4982		1.5324	2.5475	4.1671	4.5477	4.5513	2.7348	2.2077	1.0993	1.0967	2.1537	2.1576	3.5007	2.8137	2.8151
C5	4.8785	3.6015	2.5299	1.5324		1.5246	4.9807	5.6976	5.3136	3.8631	2.8643	2.1501	2.1627	1.0960	1.0970	2.1769	2.1748	2.1749
C6	6.2857	4.9114	3.8868	2.5475	1.5246		6.4539	7.0264	6.7270	4.9686	4.2772	2.7484	2.7884	2.1599	2.1562	1.0935	1.0947	1.0948
H7	1.0930	2.1522	2.6692	4.1671	4.9807	6.4539		1.7710	1.7711	3.1051	2.4273	4.6587	4.6367	4.9155	4.8960	7.1303	6.8162	6.7977
H8	1.0957	2.1506	3.2318	4.5477	5.6976	7.0264	1.7710		1.7577	2.5750	3.4963	4.9925	4.6452	5.6475	5.9035	7.8538	7.1447	7.3461
H9	1.0957	2.1508	3.2376	4.5513	5.3136	6.7270	1.7711	1.7577		2.5723	3.5031	5.3073	4.6621	4.9448	5.5197	7.3816	6.8541	7.2786
H10	2.2074	1.0908	2.0881	2.7348	3.8631	4.9686	3.1051	2.5750	2.5723		3.0540	3.4716	2.3948	3.7291	4.4776	5.8318	4.8427	5.4412
H11	2.7342	2.0901	1.0917	2.2077	2.8643	4.2772	2.4273	3.4963	3.5031	3.0540		2.5605	3.0919	3.1822	2.6357	4.9653	4.8346	4.4876
H12	4.5191	3.2093	2.1320	1.0993	2.1501	2.7484	4.6587	4.9925	5.3073	3.4716	2.5605		1.7582	3.0532	2.5086	3.7569	3.1047	2.5658
H13	4.1369	2.6411	2.1337	1.0967	2.1627	2.7884	4.6367	4.6452	4.6621	2.3948	3.0919	1.7582		2.5013	3.0642	3.7907	2.6087	3.1552
H14	4.7343	3.5506	2.7692	2.1537	1.0960	2.1599	4.9155	5.6475	4.9448	3.7291	3.1822	3.0532	2.5013		1.7530	2.5038	2.5258	3.0772
H15	5.0358	3.9641	2.7435	2.1576	1.0970	2.1562	4.8960	5.9035	5.5197	4.4776	2.6357	2.5086	3.0642	1.7530		2.4999	3.0748	2.5205
H16	7.0304	5.7298	4.6996	3.5007	2.1769	1.0935	7.1303	7.8538	7.3816	5.8318	4.9653	3.7569	3.7907	2.5038	2.4999		1.7663	1.7667
H17	6.4750	5.0269	4.2191	2.8137	2.1748	1.0947	6.8162	7.1447	6.8541	4.8427	4.8346	3.1047	2.6087	2.5258	3.0748	1.7663		1.7658
H18	6.6962	5.3257	4.1989	2.8151	2.1749	1.0948	6.7977	7.3461	7.2786	5.4412	4.4876	2.5658	3.1552	3.0772	2.5205	1.7667	1.7658

picture of (E)-2-Hexene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.294	C1	C2	H10	116.263
C2	C1	H7	111.494	C2	C1	H8	111.199
C2	C1	H9	111.218	C2	C3	C4	125.375
C2	C3	H11	118.555	C3	C2	H10	118.442
C3	C4	C5	113.181	C3	C4	H12	109.370
C3	C4	H13	109.653	C4	C3	H11	116.069
C4	C5	C6	112.882	C4	C5	H14	108.914
C4	C5	H15	109.160	C5	C4	H12	108.447
C5	C4	H13	109.574	C5	C6	H16	111.439
C5	C6	H17	111.196	C5	C6	H18	111.198
C6	C5	H14	109.934	C6	C5	H15	109.585
H7	C1	H8	108.026	H7	C1	H9	108.038
H8	C1	H9	106.662	H12	C4	H13	106.382
H14	C5	H15	106.139	H16	C6	H17	107.639
H16	C6	H18	107.670	H17	C6	H18	107.509

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.763
2	C	-0.029
3	C	0.145
4	C	-0.426
5	C	-0.231
6	C	-0.645
7	H	0.169
8	H	0.174
9	H	0.174
10	H	0.146
11	H	0.137
12	H	0.166
13	H	0.155
14	H	0.170
15	H	0.161
16	H	0.167
17	H	0.165
18	H	0.164

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

	x	y	z	Total
	0.013	0.038	-0.053	0.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.027	-0.100	-0.701
y	-0.100	-40.015	1.382
z	-0.701	1.382	-40.298

Traceless
	x	y	z
x	1.129	-0.100	-0.701
y	-0.100	-0.353	1.382
z	-0.701	1.382	-0.777

Polar
3z²-r²	-1.553
x²-y²	0.988
xy	-0.100
xz	-0.701
yz	1.382

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

	x	y	z
x	14.399	-0.284	-0.849
y	-0.284	9.339	0.385
z	-0.849	0.385	9.108

<r²> (average value of r²) Å²

<r²>	295.855
(<r²>)^1/2	17.200

	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 C6H12 ((E)-2-Hexene)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)