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 HF/Def2TZVPP

	hartrees
Energy at 0K	-234.266781
Energy at 298.15K
HF Energy	-234.266781
Nuclear repulsion energy	226.512967

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	2961	51.39
2	A'	3258	2953	13.66
3	A'	3224	2922	15.84
4	A'	3213	2913	60.65
5	A'	3155	2859	55.16
6	A'	3151	2856	55.51
7	A'	3150	2855	28.72
8	A'	3143	2849	14.60
9	A'	1874	1699	1.03
10	A'	1627	1474	4.92
11	A'	1610	1460	0.26
12	A'	1610	1459	9.38
13	A'	1604	1454	0.85
14	A'	1540	1395	1.69
15	A'	1538	1394	4.07
16	A'	1523	1380	0.58
17	A'	1459	1322	2.39
18	A'	1445	1310	2.40
19	A'	1379	1250	11.68
20	A'	1247	1131	0.98
21	A'	1166	1056	0.84
22	A'	1142	1036	5.65
23	A'	1096	994	0.35
24	A'	986	894	1.99
25	A'	960	870	2.89
26	A'	552	501	0.15
27	A'	411	373	1.08
28	A'	333	302	0.50
29	A'	148	134	0.03
30	A"	3211	2911	101.49
31	A"	3191	2892	34.16
32	A"	3182	2884	22.70
33	A"	3157	2862	0.24
34	A"	1614	1463	6.06
35	A"	1597	1447	5.50
36	A"	1435	1301	0.14
37	A"	1367	1239	0.00
38	A"	1219	1105	0.27
39	A"	1174	1064	4.15
40	A"	1095	993	39.81
41	A"	963	873	0.06
42	A"	849	770	0.33
43	A"	769	697	1.46
44	A"	282	255	3.05
45	A"	255	231	0.20
46	A"	212	193	1.19
47	A"	101	91	0.08
48	A"	118i	107i	0.09

Unscaled Zero Point Vibrational Energy (zpe) 38181.6 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 34607.8 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 HF/Def2TZVPP

A	B	C
0.59766	0.03920	0.03780

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.634	3.179	0.000
C2	0.914	1.707	0.000
C3	0.000	0.765	0.000
C4	0.277	-0.721	0.000
C5	-0.993	-1.569	0.000
C6	-0.712	-3.067	0.000
H7	-0.429	3.379	0.000
H8	1.068	3.659	0.872
H9	1.068	3.659	-0.872
H10	1.953	1.418	0.000
H11	-1.035	1.063	0.000
H12	0.876	-0.981	0.867
H13	0.876	-0.981	-0.867
H14	-1.592	-1.313	-0.869
H15	-1.592	-1.313	0.869
H16	-1.631	-3.641	0.000
H17	-0.142	-3.358	-0.875
H18	-0.142	-3.358	0.875

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4987	2.4958	3.9164	5.0195	6.3897	1.0821	1.0851	1.0851	2.2002	2.6955	4.2564	4.2564	5.0888	5.0888	7.1867	6.6409	6.6409
C2	1.4987		1.3123	2.5099	3.7906	5.0433	2.1450	2.1431	2.1431	1.0780	2.0529	2.8245	2.8245	4.0197	4.0197	5.9226	5.2472	5.2472
C3	2.4958	1.3123		1.5117	2.5369	3.8979	2.6488	3.2048	3.2048	2.0586	1.0771	2.1375	2.1375	2.7588	2.7588	4.6986	4.2175	4.2175
C4	3.9164	2.5099	1.5117		1.5270	2.5462	4.1603	4.5348	4.5348	2.7166	2.2144	1.0857	1.0857	2.1447	2.1447	3.4883	2.8099	2.8099
C5	5.0195	3.7906	2.5369	1.5270		1.5236	4.9805	5.6865	5.6865	4.1947	2.6327	2.1425	2.1425	1.0861	1.0861	2.1679	2.1653	2.1653
C6	6.3897	5.0433	3.8979	2.5462	1.5236		6.4523	7.0115	7.0115	5.2165	4.1425	2.7616	2.7616	2.1457	2.1457	1.0832	1.0844	1.0844
H7	1.0821	2.1450	2.6488	4.1603	4.9805	6.4523		1.7544	1.7544	3.0855	2.3941	4.6331	4.6331	4.9119	4.9119	7.1224	6.7997	6.7997
H8	1.0851	2.1431	3.2048	4.5348	5.6865	7.0115	1.7544		1.7434	2.5623	3.4524	4.6435	4.9585	5.9012	5.6388	7.8312	7.3312	7.1200
H9	1.0851	2.1431	3.2048	4.5348	5.6865	7.0115	1.7544	1.7434		2.5623	3.4524	4.9585	4.6435	5.6388	5.9012	7.8312	7.1200	7.3312
H10	2.2002	1.0780	2.0586	2.7166	4.1947	5.2165	3.0855	2.5623	2.5623		3.0087	2.7683	2.7683	4.5583	4.5583	6.1993	5.2875	5.2875
H11	2.6955	2.0529	1.0771	2.2144	2.6327	4.1425	2.3941	3.4524	3.4524	3.0087		2.9296	2.9296	2.5907	2.5907	4.7417	4.5944	4.5944
H12	4.2564	2.8245	2.1375	1.0857	2.1425	2.7616	4.6331	4.6435	4.9585	2.7683	2.9296		1.7346	3.0359	2.4907	3.7568	3.1181	2.5858
H13	4.2564	2.8245	2.1375	1.0857	2.1425	2.7616	4.6331	4.9585	4.6435	2.7683	2.9296	1.7346		2.4907	3.0359	3.7568	2.5858	3.1181
H14	5.0888	4.0197	2.7588	2.1447	1.0861	2.1457	4.9119	5.9012	5.6388	4.5583	2.5907	3.0359	2.4907		1.7372	2.4848	2.5068	3.0536
H15	5.0888	4.0197	2.7588	2.1447	1.0861	2.1457	4.9119	5.6388	5.9012	4.5583	2.5907	2.4907	3.0359	1.7372		2.4848	3.0536	2.5068
H16	7.1867	5.9226	4.6986	3.4883	2.1679	1.0832	7.1224	7.8312	7.8312	6.1993	4.7417	3.7568	3.7568	2.4848	2.4848		1.7502	1.7502
H17	6.6409	5.2472	4.2175	2.8099	2.1653	1.0844	6.7997	7.3312	7.1200	5.2875	4.5944	3.1181	2.5858	2.5068	3.0536	1.7502		1.7503
H18	6.6409	5.2472	4.2175	2.8099	2.1653	1.0844	6.7997	7.1200	7.3312	5.2875	4.5944	2.5858	3.1181	3.0536	2.5068	1.7502	1.7503

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	125.088	C1	C2	H10	116.326
C2	C1	H7	111.406	C2	C1	H8	111.073
C2	C1	H9	111.073	C2	C3	C4	125.288
C2	C3	H11	118.111	C3	C2	H10	118.587
C3	C4	C5	113.199	C3	C4	H12	109.670
C3	C4	H13	109.670	C4	C3	H11	116.601
C4	C5	C6	113.156	C4	C5	H14	109.155
C4	C5	H15	109.155	C5	C4	H12	109.003
C5	C4	H13	109.003	C5	C6	H16	111.408
C5	C6	H17	111.131	C5	C6	H18	111.131
C6	C5	H14	109.466	C6	C5	H15	109.466
H7	C1	H8	108.105	H7	C1	H9	108.105
H8	C1	H9	106.899	H12	C4	H13	106.042
H14	C5	H15	106.205	H16	C6	H17	107.688
H16	C6	H18	107.688	H17	C6	H18	107.615

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.134
2	C	-0.085
3	C	-0.137
4	C	-0.008
5	C	-0.009
6	C	-0.190
7	H	0.055
8	H	0.058
9	H	0.058
10	H	0.040
11	H	0.045
12	H	0.044
13	H	0.044
14	H	0.031
15	H	0.031
16	H	0.061
17	H	0.048
18	H	0.048

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

	x	y	z	Total
	0.031	-0.034	0.000	0.047
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.151	0.441	0.000
y	0.441	-39.956	0.000
z	0.000	0.000	-41.388

Traceless
	x	y	z
x	1.521	0.441	0.000
y	0.441	0.313	0.000
z	0.000	0.000	-1.834

Polar
3z²-r²	-3.668
x²-y²	0.806
xy	0.441
xz	0.000
yz	0.000

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

	x	y	z
x	10.169	1.690	0.000
y	1.690	13.539	0.000
z	0.000	0.000	8.377

<r²> (average value of r²) Å²

<r²>	303.413
(<r²>)^1/2	17.419

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-234.270405
Energy at 298.15K	-234.283009
HF Energy	-234.270405
Nuclear repulsion energy	227.487945

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	2963	57.81
2	A	3258	2953	15.34
3	A	3225	2924	14.46
4	A	3213	2913	68.88
5	A	3213	2912	94.30
6	A	3192	2894	33.86
7	A	3188	2889	10.10
8	A	3169	2872	12.94
9	A	3154	2858	15.60
10	A	3152	2857	63.07
11	A	3149	2854	52.05
12	A	3136	2843	22.32
13	A	1879	1703	0.46
14	A	1626	1474	6.07
15	A	1614	1463	4.71
16	A	1611	1460	5.20
17	A	1609	1459	5.71
18	A	1603	1453	1.28
19	A	1597	1448	5.99
20	A	1539	1395	2.99
21	A	1537	1393	1.29
22	A	1519	1376	0.21
23	A	1461	1324	0.58
24	A	1447	1311	0.58
25	A	1426	1292	0.27
26	A	1405	1273	8.62
27	A	1357	1230	0.39
28	A	1271	1152	0.06
29	A	1206	1093	0.40
30	A	1174	1064	3.45
31	A	1154	1046	0.28
32	A	1127	1022	11.11
33	A	1101	998	35.04
34	A	1089	988	4.42
35	A	989	896	3.13
36	A	968	878	1.22
37	A	939	851	0.58
38	A	857	777	0.26
39	A	796	722	1.55
40	A	570	517	0.15
41	A	413	374	1.31
42	A	332	301	0.79
43	A	306	278	1.63
44	A	262	237	0.03
45	A	225	204	0.59
46	A	156	141	0.33
47	A	99	89	0.09
48	A	85	77	0.20

Unscaled Zero Point Vibrational Energy (zpe) 38332.1 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 34744.2 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 HF/Def2TZVPP

A	B	C
0.50996	0.04037	0.03986

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.170	0.222	-0.155
C2	1.789	-0.357	-0.227
C3	0.748	0.087	0.438
C4	-0.639	-0.482	0.360
C5	-1.674	0.521	-0.157
C6	-3.089	-0.045	-0.191
H7	3.211	1.068	0.519
H8	3.885	-0.519	0.190
H9	3.506	0.552	-1.132
H10	1.659	-1.204	-0.879
H11	0.879	0.934	1.092
H12	-0.944	-0.817	1.348
H13	-0.636	-1.361	-0.275
H14	-1.385	0.845	-1.151
H15	-1.655	1.409	0.469
H16	-3.798	0.684	-0.562
H17	-3.145	-0.916	-0.834
H18	-3.413	-0.347	0.799

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4987	2.4973	3.9073	4.8535	6.2646	1.0821	1.0850	1.0850	2.2004	2.7035	4.5016	4.1243	4.7043	5.0084	6.9953	6.4528	6.6766
C2	1.4987		1.3128	2.5011	3.5737	4.8881	2.1458	2.1424	2.1427	1.0772	2.0573	3.1883	2.6261	3.5179	3.9328	5.6934	5.0031	5.3031
C3	2.4973	1.3128		1.5009	2.5318	3.8902	2.6522	3.2039	3.2075	2.0567	1.0780	2.1230	2.1266	2.7662	2.7433	4.6931	4.2168	4.1995
C4	3.9073	2.5011	1.5009		1.5316	2.5487	4.1528	4.5265	4.5245	2.7079	2.2012	1.0874	1.0846	2.1450	2.1496	3.4916	2.8099	2.8126
C5	4.8535	3.5737	2.5318	1.5316		1.5242	4.9615	5.6656	5.2708	3.8216	2.8722	2.1419	2.1529	1.0849	1.0861	2.1684	2.1655	2.1663
C6	6.2646	4.8881	3.8902	2.5487	1.5242		6.4362	6.9995	6.6879	4.9348	4.2835	2.7498	2.7843	2.1489	2.1456	1.0833	1.0844	1.0844
H7	1.0821	2.1458	2.6522	4.1528	4.9615	6.4362		1.7543	1.7544	3.0859	2.4046	4.6371	4.6186	4.8947	4.8783	7.1019	6.7943	6.7793
H8	1.0850	2.1424	3.2039	4.5265	5.6656	6.9995	1.7543		1.7434	2.5629	3.4572	4.9744	4.6223	5.6060	5.8721	7.8124	7.1149	7.3253
H9	1.0850	2.1427	3.2075	4.5245	5.2708	6.6879	1.7544	1.7434		2.5612	3.4626	5.2751	4.6424	4.8994	5.4712	7.3270	6.8174	7.2396
H10	2.2004	1.0772	2.0567	2.7079	3.8216	4.9348	3.0859	2.5629	2.5612		3.0102	3.4474	2.3782	3.6792	4.4300	5.7827	4.8124	5.4107
H11	2.7035	2.0573	1.0780	2.2012	2.8722	4.2835	2.4046	3.4572	3.4626	3.0102		2.5406	3.0716	3.1884	2.6530	4.9674	4.8299	4.4893
H12	4.5016	3.1883	2.1230	1.0874	2.1419	2.7498	4.6371	4.9744	5.2751	3.4474	2.5406		1.7400	3.0335	2.4961	3.7478	3.1009	2.5728
H13	4.1243	2.6261	2.1266	1.0846	2.1529	2.7843	4.6186	4.6223	4.6424	2.3782	3.0716	1.7400		2.4891	3.0439	3.7766	2.6083	3.1458
H14	4.7043	3.5179	2.7662	2.1450	1.0849	2.1489	4.8947	5.6060	4.8994	3.6792	3.1884	3.0335	2.4891		1.7365	2.4890	2.5103	3.0559
H15	5.0084	3.9328	2.7433	2.1496	1.0861	2.1456	4.8783	5.8721	5.4712	4.4300	2.6530	2.4961	3.0439	1.7365		2.4857	3.0534	2.5063
H16	6.9953	5.6934	4.6931	3.4916	2.1684	1.0833	7.1019	7.8124	7.3270	5.7827	4.9674	3.7478	3.7766	2.4890	2.4857		1.7501	1.7504
H17	6.4528	5.0031	4.2168	2.8099	2.1655	1.0844	6.7943	7.1149	6.8174	4.8124	4.8299	3.1009	2.6083	2.5103	3.0534	1.7501		1.7503
H18	6.6766	5.3031	4.1995	2.8126	2.1663	1.0844	6.7793	7.3253	7.2396	5.4107	4.4893	2.5728	3.1458	3.0559	2.5063	1.7504	1.7503

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	125.182	C1	C2	H10	116.395
C2	C1	H7	111.482	C2	C1	H8	111.019
C2	C1	H9	111.043	C2	C3	C4	125.339
C2	C3	H11	118.416	C3	C2	H10	118.422
C3	C4	C5	113.208	C3	C4	H12	109.173
C3	C4	H13	109.628	C4	C3	H11	116.242
C4	C5	C6	113.037	C4	C5	H14	108.936
C4	C5	H15	109.230	C5	C4	H12	108.552
C5	C4	H13	109.574	C5	C6	H16	111.401
C5	C6	H17	111.104	C5	C6	H18	111.165
C6	C5	H14	109.750	C6	C5	H15	109.421
H7	C1	H8	108.096	H7	C1	H9	108.105
H8	C1	H9	106.915	H12	C4	H13	106.478
H14	C5	H15	106.239	H16	C6	H17	107.675
H16	C6	H18	107.700	H17	C6	H18	107.616

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.137
2	C	-0.071
3	C	-0.134
4	C	-0.012
5	C	-0.011
6	C	-0.187
7	H	0.056
8	H	0.059
9	H	0.058
10	H	0.042
11	H	0.042
12	H	0.043
13	H	0.039
14	H	0.034
15	H	0.026
16	H	0.060
17	H	0.047
18	H	0.047

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

	x	y	z	Total
	0.005	0.039	-0.046	0.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.887	-0.157	-0.709
y	-0.157	-40.306	1.406
z	-0.709	1.406	-40.371

Traceless
	x	y	z
x	0.452	-0.157	-0.709
y	-0.157	-0.177	1.406
z	-0.709	1.406	-0.275

Polar
3z²-r²	-0.550
x²-y²	0.419
xy	-0.157
xz	-0.709
yz	1.406

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

	x	y	z
x	13.961	-0.326	-0.861
y	-0.326	9.150	0.410
z	-0.861	0.410	9.049

<r²> (average value of r²) Å²

<r²>	294.446
(<r²>)^1/2	17.159

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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