CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-235.782777
Energy at 298.15K
HF Energy	-235.782777
Nuclear repulsion energy	225.148195

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	3020	75.48
2	A'	3054	3011	3.66
3	A'	3043	3000	45.47
4	A'	3039	2996	6.16
5	A'	2973	2931	49.18
6	A'	2964	2922	39.57
7	A'	2958	2916	48.28
8	A'	2949	2908	9.24
9	A'	1690	1666	1.35
10	A'	1480	1460	4.03
11	A'	1465	1444	0.92
12	A'	1462	1442	8.63
13	A'	1448	1428	1.25
14	A'	1384	1364	1.53
15	A'	1380	1361	2.50
16	A'	1365	1346	0.21
17	A'	1321	1303	0.91
18	A'	1315	1297	1.69
19	A'	1254	1237	10.96
20	A'	1136	1120	1.16
21	A'	1066	1051	2.78
22	A'	1064	1049	7.43
23	A'	1019	1004	0.74
24	A'	906	894	3.87
25	A'	885	873	3.12
26	A'	510	503	0.17
27	A'	381	376	1.18
28	A'	305	301	0.67
29	A'	132	130	0.05
30	A"	3036	2994	67.10
31	A"	3000	2958	26.10
32	A"	2997	2955	31.15
33	A"	2968	2927	4.49
34	A"	1471	1450	6.08
35	A"	1448	1428	5.04
36	A"	1308	1289	0.06
37	A"	1239	1221	0.01
38	A"	1095	1080	0.00
39	A"	1043	1029	0.39
40	A"	973	959	30.68
41	A"	871	859	0.13
42	A"	759	748	1.51
43	A"	692	683	1.56
44	A"	253	249	2.72
45	A"	224	221	0.07
46	A"	188	185	1.22
47	A"	83	82	0.06
48	A"	113i	111i	0.10

Unscaled Zero Point Vibrational Energy (zpe) 35273.2 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 34779.4 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 B97D3/cc-pVTZ

A	B	C
0.58892	0.03883	0.03744

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.662	3.190	0.000
C2	0.933	1.716	0.000
C3	0.000	0.762	0.000
C4	0.267	-0.726	0.000
C5	-1.010	-1.572	0.000
C6	-0.732	-3.075	0.000
H7	-0.413	3.398	0.000
H8	1.104	3.677	0.880
H9	1.104	3.677	-0.880
H10	1.985	1.421	0.000
H11	-1.050	1.063	0.000
H12	0.874	-0.995	0.876
H13	0.874	-0.995	-0.876
H14	-1.615	-1.307	-0.878
H15	-1.615	-1.307	0.878
H16	-1.661	-3.655	0.000
H17	-0.154	-3.369	-0.884
H18	-0.154	-3.369	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4990	2.5169	3.9358	5.0470	6.4185	1.0947	1.0981	1.0981	2.2094	2.7302	4.2811	4.2811	5.1165	5.1165	7.2287	6.6684	6.6684
C2	1.4990		1.3347	2.5310	3.8193	5.0723	2.1546	2.1562	2.1562	1.0925	2.0880	2.8495	2.8495	4.0500	4.0500	5.9649	5.2744	5.2744
C3	2.5169	1.3347		1.5115	2.5430	3.9062	2.6684	3.2390	3.2390	2.0920	1.0923	2.1490	2.1490	2.7674	2.7674	4.7191	4.2271	4.2271
C4	3.9358	2.5310	1.5115		1.5322	2.5530	4.1796	4.5673	4.5673	2.7498	2.2216	1.0992	1.0992	2.1564	2.1564	3.5070	2.8186	2.8186
C5	5.0470	3.8193	2.5430	1.5322		1.5289	5.0057	5.7266	5.7266	4.2345	2.6354	2.1569	2.1569	1.0982	1.0982	2.1827	2.1780	2.1780
C6	6.4185	5.0723	3.9062	2.5530	1.5289		6.4811	7.0525	7.0525	5.2537	4.1506	2.7704	2.7704	2.1624	2.1624	1.0950	1.0962	1.0962
H7	1.0947	2.1546	2.6684	4.1796	5.0057	6.4811		1.7751	1.7751	3.1081	2.4202	4.6609	4.6609	4.9349	4.9349	7.1630	6.8294	6.8294
H8	1.0981	2.1562	3.2390	4.5673	5.7266	7.0525	1.7751		1.7590	2.5771	3.4992	4.6779	4.9964	5.9431	5.6774	7.8855	7.3715	7.1575
H9	1.0981	2.1562	3.2390	4.5673	5.7266	7.0525	1.7751	1.7590		2.5771	3.4992	4.9964	4.6779	5.6774	5.9431	7.8855	7.1575	7.3715
H10	2.2094	1.0925	2.0920	2.7498	4.2345	5.2537	3.1081	2.5771	2.5771		3.0564	2.7997	2.7997	4.6016	4.6016	6.2501	5.3200	5.3200
H11	2.7302	2.0880	1.0923	2.2216	2.6354	4.1506	2.4202	3.4992	3.4992	3.0564		2.9508	2.9508	2.5899	2.5899	4.7580	4.6073	4.6073
H12	4.2811	2.8495	2.1490	1.0992	2.1569	2.7704	4.6609	4.6779	4.9964	2.7997	2.9508		1.7517	3.0609	2.5088	3.7778	3.1290	2.5872
H13	4.2811	2.8495	2.1490	1.0992	2.1569	2.7704	4.6609	4.9964	4.6779	2.7997	2.9508	1.7517		2.5088	3.0609	3.7778	2.5872	3.1290
H14	5.1165	4.0500	2.7674	2.1564	1.0982	2.1624	4.9349	5.9431	5.6774	4.6016	2.5899	3.0609	2.5088		1.7554	2.5074	2.5268	3.0803
H15	5.1165	4.0500	2.7674	2.1564	1.0982	2.1624	4.9349	5.6774	5.9431	4.6016	2.5899	2.5088	3.0609	1.7554		2.5074	3.0803	2.5268
H16	7.2287	5.9649	4.7191	3.5070	2.1827	1.0950	7.1630	7.8855	7.8855	6.2501	4.7580	3.7778	3.7778	2.5074	2.5074		1.7701	1.7701
H17	6.6684	5.2744	4.2271	2.8186	2.1780	1.0962	6.8294	7.3715	7.1575	5.3200	4.6073	3.1290	2.5872	2.5268	3.0803	1.7701		1.7681
H18	6.6684	5.2744	4.2271	2.8186	2.1780	1.0962	6.8294	7.1575	7.3715	5.3200	4.6073	2.5872	3.1290	3.0803	2.5268	1.7701	1.7681

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.066	C1	C2	H10	116.247
C2	C1	H7	111.275	C2	C1	H8	111.325
C2	C1	H9	111.325	C2	C3	C4	125.403
C2	C3	H11	118.290	C3	C2	H10	118.687
C3	C4	C5	113.435	C3	C4	H12	109.755
C3	C4	H13	109.755	C4	C3	H11	116.307
C4	C5	C6	113.162	C4	C5	H14	108.989
C4	C5	H15	108.989	C5	C4	H12	108.964
C5	C4	H13	108.964	C5	C6	H16	111.622
C5	C6	H17	111.032	C5	C6	H18	111.032
C6	C5	H14	109.675	C6	C5	H15	109.675
H7	C1	H8	108.087	H7	C1	H9	108.087
H8	C1	H9	106.540	H12	C4	H13	105.671
H14	C5	H15	106.104	H16	C6	H17	107.731
H16	C6	H18	107.731	H17	C6	H18	107.510

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.241
2	C	-0.097
3	C	-0.133
4	C	-0.082
5	C	-0.123
6	C	-0.269
7	H	0.082
8	H	0.085
9	H	0.085
10	H	0.084
11	H	0.085
12	H	0.072
13	H	0.072
14	H	0.071
15	H	0.071
16	H	0.083
17	H	0.078
18	H	0.078

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

	x	y	z	Total
	0.043	-0.011	0.000	0.044
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.230	0.417	0.000
y	0.417	-39.639	0.000
z	0.000	0.000	-41.016

Traceless
	x	y	z
x	1.098	0.417	0.000
y	0.417	0.484	0.000
z	0.000	0.000	-1.582

Polar
3z²-r²	-3.164
x²-y²	0.409
xy	0.417
xz	0.000
yz	0.000

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

	x	y	z
x	10.804	1.700	0.000
y	1.700	15.012	0.000
z	0.000	0.000	8.587

<r²> (average value of r²) Å²

<r²>	306.102
(<r²>)^1/2	17.496

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-235.786042
Energy at 298.15K	-235.798094
HF Energy	-235.786042
Nuclear repulsion energy	226.257161

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3020	73.83
2	A	3050	3007	18.24
3	A	3043	3000	44.85
4	A	3041	2998	4.91
5	A	3037	2995	64.09
6	A	3005	2963	19.68
7	A	3003	2961	26.41
8	A	2985	2943	12.63
9	A	2972	2931	47.49
10	A	2967	2925	25.88
11	A	2960	2918	46.89
12	A	2941	2900	28.84
13	A	1695	1671	0.50
14	A	1480	1460	4.83
15	A	1472	1451	5.19
16	A	1465	1444	0.88
17	A	1464	1443	9.14
18	A	1450	1429	3.42
19	A	1449	1429	3.56
20	A	1384	1365	0.47
21	A	1382	1363	2.32
22	A	1350	1331	2.04
23	A	1321	1302	1.23
24	A	1312	1294	0.35
25	A	1295	1276	0.05
26	A	1269	1251	6.74
27	A	1230	1213	0.47
28	A	1156	1139	0.04
29	A	1089	1074	0.37
30	A	1068	1053	2.74
31	A	1042	1028	0.47
32	A	1032	1018	8.30
33	A	1009	995	2.20
34	A	975	961	31.50
35	A	909	896	5.16
36	A	880	868	2.21
37	A	856	844	0.37
38	A	761	750	0.44
39	A	731	721	2.30
40	A	525	518	0.16
41	A	381	375	1.18
42	A	307	303	0.89
43	A	278	275	1.52
44	A	237	234	0.05
45	A	200	197	0.69
46	A	138	136	0.34
47	A	84	83	0.05
48	A	67	66	0.22

Unscaled Zero Point Vibrational Energy (zpe) 35403.5 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 34907.8 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 B97D3/cc-pVTZ

A	B	C
0.49232	0.04020	0.03975

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.179	0.225	-0.159
C2	1.798	-0.353	-0.237
C3	0.742	0.075	0.459
C4	-0.644	-0.490	0.368
C5	-1.675	0.527	-0.154
C6	-3.095	-0.040	-0.203
H7	3.225	1.059	0.548
H8	3.910	-0.531	0.157
H9	3.513	0.590	-1.140
H10	1.665	-1.193	-0.921
H11	0.871	0.919	1.141
H12	-0.970	-0.834	1.361
H13	-0.642	-1.374	-0.283
H14	-1.368	0.859	-1.153
H15	-1.654	1.419	0.486
H16	-3.809	0.699	-0.580
H17	-3.146	-0.918	-0.858
H18	-3.429	-0.352	0.793

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4990	2.5190	3.9254	4.8635	6.2798	1.0946	1.0980	1.0980	2.2105	2.7391	4.5446	4.1447	4.6970	5.0200	7.0170	6.4651	6.7016
C2	1.4990		1.3352	2.5200	3.5837	4.9031	2.1553	2.1556	2.1555	1.0922	2.0920	3.2327	2.6463	3.5114	3.9469	5.7155	5.0147	5.3279
C3	2.5190	1.3352		1.4997	2.5341	3.8953	2.6727	3.2396	3.2409	2.0891	1.0928	2.1380	2.1370	2.7686	2.7474	4.7098	4.2230	4.2062
C4	3.9254	2.5200	1.4997		1.5390	2.5562	4.1720	4.5594	4.5526	2.7361	2.2087	1.1007	1.0976	2.1580	2.1631	3.5114	2.8182	2.8206
C5	4.8635	3.5837	2.5341	1.5390		1.5297	4.9786	5.6928	5.2816	3.8340	2.8828	2.1547	2.1671	1.0971	1.0980	2.1831	2.1785	2.1786
C6	6.2798	4.9031	3.8953	2.5562	1.5297		6.4587	7.0313	6.7040	4.9494	4.2955	2.7552	2.7929	2.1666	2.1635	1.0950	1.0962	1.0962
H7	1.0946	2.1553	2.6727	4.1720	4.9786	6.4587		1.7748	1.7750	3.1092	2.4323	4.6742	4.6444	4.9016	4.8927	7.1331	6.8171	6.8068
H8	1.0980	2.1556	3.2396	4.5594	5.6928	7.0313	1.7748		1.7591	2.5775	3.5085	5.0361	4.6509	5.6126	5.9049	7.8513	7.1389	7.3690
H9	1.0980	2.1555	3.2409	4.5526	5.2816	6.7040	1.7750	1.7591		2.5782	3.5065	5.3280	4.6760	4.8884	5.4800	7.3448	6.8335	7.2680
H10	2.2105	1.0922	2.0891	2.7361	3.8340	4.9494	3.1092	2.5775	2.5782		3.0570	3.5045	2.4005	3.6687	4.4515	5.8017	4.8185	5.4399
H11	2.7391	2.0920	1.0928	2.2087	2.8828	4.2955	2.4323	3.5085	3.5065	3.0570		2.5514	3.0945	3.2057	2.6557	4.9909	4.8478	4.4972
H12	4.5446	3.2327	2.1380	1.1007	2.1547	2.7552	4.6742	5.0361	5.3280	3.5045	2.5514		1.7614	3.0571	2.5121	3.7652	3.1087	2.5692
H13	4.1447	2.6463	2.1370	1.0976	2.1671	2.7929	4.6444	4.6509	4.6760	2.4005	3.0945	1.7614		2.5042	3.0687	3.7969	2.6087	3.1572
H14	4.6970	3.5114	2.7686	2.1580	1.0971	2.1666	4.9016	5.6126	4.8884	3.6687	3.2057	3.0571	2.5042		1.7552	2.5131	2.5311	3.0830
H15	5.0200	3.9469	2.7474	2.1631	1.0980	2.1635	4.8927	5.9049	5.4800	4.4515	2.6557	2.5121	3.0687	1.7552		2.5096	3.0810	2.5267
H16	7.0170	5.7155	4.7098	3.5114	2.1831	1.0950	7.1331	7.8513	7.3448	5.8017	4.9909	3.7652	3.7969	2.5131	2.5096		1.7702	1.7705
H17	6.4651	5.0147	4.2230	2.8182	2.1785	1.0962	6.8171	7.1389	6.8335	4.8185	4.8478	3.1087	2.6087	2.5311	3.0810	1.7702		1.7682
H18	6.7016	5.3279	4.2062	2.8206	2.1786	1.0962	6.8068	7.3690	7.2680	5.4399	4.4972	2.5692	3.1572	3.0830	2.5267	1.7705	1.7682

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	125.229	C1	C2	H10	116.356
C2	C1	H7	111.359	C2	C1	H8	111.254
C2	C1	H9	111.302	C2	C3	C4	125.303
C2	C3	H11	118.603	C3	C2	H10	118.416
C3	C4	C5	113.079	C3	C4	H12	109.642
C3	C4	H13	109.635	C4	C3	H11	116.077
C4	C5	C6	112.962	C4	C5	H14	108.696
C4	C5	H15	109.115	C5	C4	H12	108.344
C5	C4	H13	109.475	C5	C6	H16	111.590
C5	C6	H17	111.014	C5	C6	H18	111.030
C6	C5	H14	110.009	C6	C5	H15	109.692
H7	C1	H8	108.072	H7	C1	H9	108.090
H8	C1	H9	106.562	H12	C4	H13	106.443
H14	C5	H15	106.132	H16	C6	H17	107.737
H16	C6	H18	107.770	H17	C6	H18	107.520

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.240
2	C	-0.102
3	C	-0.122
4	C	-0.094
5	C	-0.104
6	C	-0.267
7	H	0.082
8	H	0.085
9	H	0.085
10	H	0.086
11	H	0.082
12	H	0.067
13	H	0.062
14	H	0.072
15	H	0.067
16	H	0.084
17	H	0.079
18	H	0.077

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

	x	y	z	Total
	0.017	0.053	-0.051	0.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.539	-0.068	-0.663
y	-0.068	-40.323	1.158
z	-0.663	1.158	-40.080

Traceless
	x	y	z
x	0.663	-0.068	-0.663
y	-0.068	-0.513	1.158
z	-0.663	1.158	-0.150

Polar
3z²-r²	-0.299
x²-y²	0.784
xy	-0.068
xz	-0.663
yz	1.158

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

	x	y	z
x	15.500	-0.078	-0.836
y	-0.078	9.650	0.527
z	-0.836	0.527	9.508

<r²> (average value of r²) Å²

<r²>	295.739
(<r²>)^1/2	17.197

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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: B97D3/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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