CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-311G*

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 mPW1PW91/6-311G*

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-235.839040
Energy at 298.15K	-235.851258
HF Energy	-235.839040
Nuclear repulsion energy	226.952008

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3002	68.67
2	A	3131	2988	23.34
3	A	3125	2983	38.19
4	A	3125	2983	10.12
5	A	3120	2978	63.36
6	A	3094	2953	27.09
7	A	3088	2947	19.15
8	A	3067	2927	9.60
9	A	3050	2911	41.25
10	A	3047	2908	32.21
11	A	3042	2903	42.57
12	A	3024	2886	26.65
13	A	1769	1688	0.56
14	A	1527	1457	9.61
15	A	1520	1451	8.05
16	A	1514	1445	13.39
17	A	1510	1442	1.26
18	A	1500	1432	8.65
19	A	1494	1426	2.63
20	A	1430	1365	2.15
21	A	1429	1363	4.78
22	A	1403	1339	0.56
23	A	1359	1297	0.99
24	A	1351	1289	0.48
25	A	1333	1272	0.05
26	A	1301	1242	3.33
27	A	1265	1208	0.25
28	A	1191	1137	0.05
29	A	1127	1076	1.08
30	A	1111	1060	2.41
31	A	1075	1026	0.24
32	A	1072	1023	3.93
33	A	1052	1004	6.50
34	A	1008	962	39.16
35	A	937	894	6.03
36	A	913	871	2.76
37	A	881	841	0.30
38	A	783	748	0.61
39	A	745	711	2.96
40	A	534	510	0.16
41	A	391	373	1.38
42	A	312	298	0.87
43	A	285	272	1.76
44	A	246	235	0.04
45	A	206	197	0.73
46	A	143	136	0.37
47	A	96	92	0.04
48	A	77	74	0.26

Unscaled Zero Point Vibrational Energy (zpe) 36474.7 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 34811.4 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 mPW1PW91/6-311G*

A	B	C
0.50403	0.04035	0.03984

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.175	0.213	-0.159
C2	1.799	-0.365	-0.215
C3	0.739	0.108	0.432
C4	-0.641	-0.466	0.373
C5	-1.679	0.518	-0.170
C6	-3.088	-0.057	-0.191
H7	3.215	1.096	0.482
H8	3.897	-0.515	0.227
H9	3.527	0.502	-1.154
H10	1.675	-1.250	-0.840
H11	0.860	0.995	1.056
H12	-0.950	-0.780	1.379
H13	-0.638	-1.373	-0.242
H14	-1.384	0.824	-1.179
H15	-1.663	1.431	0.437
H16	-3.810	0.663	-0.583
H17	-3.143	-0.952	-0.817
H18	-3.417	-0.340	0.813

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4936	2.5092	3.9126	4.8638	6.2687	1.0918	1.0948	1.0947	2.2035	2.7287	4.5126	4.1310	4.7123	5.0249	7.0121	6.4580	6.6860
C2	1.4936		1.3296	2.5123	3.5889	4.8966	2.1511	2.1489	2.1493	1.0902	2.0851	3.2047	2.6378	3.5325	3.9548	5.7140	5.0128	5.3163
C3	2.5092	1.3296		1.4958	2.5249	3.8801	2.6670	3.2256	3.2319	2.0829	1.0910	2.1299	2.1318	2.7595	2.7420	4.6929	4.2128	4.1968
C4	3.9126	2.5123	1.4958		1.5301	2.5437	4.1625	4.5406	4.5435	2.7291	2.2036	1.0983	1.0955	2.1509	2.1559	3.4967	2.8123	2.8131
C5	4.8638	3.5889	2.5249	1.5301		1.5218	4.9713	5.6846	5.2983	3.8502	2.8598	2.1489	2.1601	1.0949	1.0960	2.1750	2.1733	2.1733
C6	6.2687	4.8966	3.8801	2.5437	1.5218		6.4429	7.0119	6.7079	4.9522	4.2717	2.7493	2.7809	2.1574	2.1533	1.0924	1.0935	1.0936
H7	1.0918	2.1511	2.6670	4.1625	4.9713	6.4429		1.7676	1.7677	3.1025	2.4263	4.6553	4.6339	4.8981	4.8904	7.1184	6.8050	6.7940
H8	1.0948	2.1489	3.2256	4.5406	5.6846	7.0119	1.7676		1.7541	2.5721	3.4910	4.9886	4.6395	5.6268	5.8945	7.8378	7.1299	7.3391
H9	1.0947	2.1493	3.2319	4.5435	5.2983	6.7079	1.7677	1.7541		2.5693	3.4984	5.3011	4.6584	4.9221	5.5076	7.3606	6.8349	7.2660
H10	2.2035	1.0902	2.0829	2.7291	3.8502	4.9522	3.1025	2.5721	2.5693		3.0491	3.4687	2.3923	3.7116	4.4677	5.8141	4.8267	5.4298
H11	2.7287	2.0851	1.0910	2.2036	2.8598	4.2717	2.4263	3.4910	3.4984	3.0491		2.5551	3.0882	3.1727	2.6349	4.9603	4.8293	4.4870
H12	4.5126	3.2047	2.1299	1.0983	2.1489	2.7493	4.6553	4.9886	5.3011	3.4687	2.5551		1.7540	3.0508	2.5069	3.7564	3.1085	2.5692
H13	4.1310	2.6378	2.1318	1.0955	2.1601	2.7809	4.6339	4.6395	4.6584	2.3923	3.0882	1.7540		2.5026	3.0616	3.7839	2.6038	3.1463
H14	4.7123	3.5325	2.7595	2.1509	1.0949	2.1574	4.8981	5.6268	4.9221	3.7116	3.1727	3.0508	2.5026		1.7489	2.5026	2.5253	3.0748
H15	5.0249	3.9548	2.7420	2.1559	1.0960	2.1533	4.8904	5.8945	5.5076	4.4677	2.6349	2.5069	3.0616	1.7489		2.4973	3.0723	2.5203
H16	7.0121	5.7140	4.6929	3.4967	2.1750	1.0924	7.1184	7.8378	7.3606	5.8141	4.9603	3.7564	3.7839	2.5026	2.4973		1.7628	1.7631
H17	6.4580	5.0128	4.2128	2.8123	2.1733	1.0935	6.8050	7.1299	6.8349	4.8267	4.8293	3.1085	2.6038	2.5253	3.0723	1.7628		1.7624
H18	6.6860	5.3163	4.1968	2.8131	2.1733	1.0936	6.7940	7.3391	7.2660	5.4298	4.4870	2.5692	3.1463	3.0748	2.5203	1.7631	1.7624

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	125.349	C1	C2	H10	116.173
C2	C1	H7	111.679	C2	C1	H8	111.315
C2	C1	H9	111.347	C2	C3	C4	125.439
C2	C3	H11	118.615	C3	C2	H10	118.478
C3	C4	C5	113.105	C3	C4	H12	109.424
C3	C4	H13	109.738	C4	C3	H11	115.944
C4	C5	C6	112.908	C4	C5	H14	108.914
C4	C5	H15	109.242	C5	C4	H12	108.566
C5	C4	H13	109.599	C5	C6	H16	111.554
C5	C6	H17	111.343	C5	C6	H18	111.336
C6	C5	H14	109.994	C6	C5	H15	109.612
H7	C1	H8	107.882	H7	C1	H9	107.898
H8	C1	H9	106.487	H12	C4	H13	106.167
H14	C5	H15	105.928	H16	C6	H17	107.495
H16	C6	H18	107.519	H17	C6	H18	107.377

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.684
2	C	-0.183
3	C	-0.173
4	C	-0.473
5	C	-0.435
6	C	-0.655
7	H	0.224
8	H	0.228
9	H	0.228
10	H	0.192
11	H	0.190
12	H	0.224
13	H	0.219
14	H	0.223
15	H	0.215
16	H	0.223
17	H	0.219
18	H	0.218

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

	x	y	z	Total
	0.037	0.038	-0.047	0.071
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.113	-0.090	-0.700
y	-0.090	-39.847	1.391
z	-0.700	1.391	-40.045

Traceless
	x	y	z
x	0.832	-0.090	-0.700
y	-0.090	-0.267	1.391
z	-0.700	1.391	-0.565

Polar
3z²-r²	-1.130
x²-y²	0.733
xy	-0.090
xz	-0.700
yz	1.391

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

	x	y	z
x	13.894	-0.229	-0.907
y	-0.229	8.784	0.593
z	-0.907	0.593	8.507

<r²> (average value of r²) Å²

<r²>	294.560
(<r²>)^1/2	17.163

	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: mPW1PW91/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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