CCCBDB calculation results Page

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

Conformer 1 (C1)

Jump to S1C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-234.266123
Energy at 298.15K
HF Energy	-234.266123
Nuclear repulsion energy	229.825438

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'	3296	2987	45.73
2	A'	3268	2962	12.86
3	A'	3243	2939	17.92
4	A'	3214	2913	61.42
5	A'	3154	2859	42.87
6	A'	3153	2858	46.13
7	A'	3149	2854	44.26
8	A'	3143	2849	4.45
9	A'	1862	1687	5.31
10	A'	1627	1474	3.72
11	A'	1611	1460	0.46
12	A'	1609	1458	5.08
13	A'	1601	1451	2.36
14	A'	1562	1415	3.02
15	A'	1540	1396	3.00
16	A'	1531	1388	0.24
17	A'	1505	1364	1.22
18	A'	1413	1281	15.93
19	A'	1374	1245	1.03
20	A'	1247	1130	0.29
21	A'	1166	1057	0.62
22	A'	1122	1017	2.43
23	A'	1056	957	4.46
24	A'	969	878	2.91
25	A'	965	875	3.47
26	A'	636	577	4.08
27	A'	420	381	0.10
28	A'	308	279	0.07
29	A'	152	138	0.03
30	A"	3211	2910	100.64
31	A"	3192	2893	29.78
32	A"	3181	2883	24.09
33	A"	3157	2862	0.04
34	A"	1614	1463	6.21
35	A"	1604	1454	4.22
36	A"	1436	1302	0.44
37	A"	1367	1239	0.11
38	A"	1216	1102	1.09
39	A"	1168	1059	4.34
40	A"	1106	1003	0.92
41	A"	954	865	4.35
42	A"	810	734	2.69
43	A"	729	660	37.09
44	A"	449	407	0.07
45	A"	258	234	0.02
46	A"	143	129	0.41
47	A"	116	106	0.00
48	A"	50i	45i	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38276.9 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 34694.2 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
0.34805	0.04668	0.04243

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	1.860	-2.062	0.000
C2	0.362	-2.069	0.000
C3	-0.427	-1.019	0.000
C4	0.000	0.428	0.000
C5	-1.183	1.391	0.000
C6	-0.757	2.852	0.000
H7	2.270	-1.062	0.000
H8	2.246	-2.581	0.872
H9	2.246	-2.581	-0.872
H10	-0.101	-3.040	0.000
H11	-1.487	-1.199	0.000
H12	0.623	0.631	-0.867
H13	0.623	0.631	0.867
H14	-1.806	1.195	0.868
H15	-1.806	1.195	-0.868
H16	-1.617	3.510	0.000
H17	-0.162	3.087	0.876
H18	-0.162	3.087	-0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4983	2.5136	3.1080	4.6029	5.5670	1.0804	1.0854	1.0854	2.1917	3.4570	3.0872	3.0872	4.9802	4.9802	6.5677	5.5998	5.5998
C2	1.4983		1.3137	2.5236	3.7900	5.0467	2.1577	2.1378	2.1378	1.0755	2.0439	2.8480	2.8480	4.0140	4.0140	5.9200	5.2559	5.2559
C3	2.5136	1.3137		1.5087	2.5261	3.8846	2.6973	3.2161	3.2161	2.0473	1.0758	2.1392	2.1392	2.7493	2.7493	4.6827	4.2061	4.2061
C4	3.1080	2.5236	1.5087		1.5258	2.5391	2.7155	3.8546	3.8546	3.4697	2.2047	1.0866	1.0866	2.1457	2.1457	3.4804	2.8036	2.8036
C5	4.6029	3.7900	2.5261	1.5258		1.5213	4.2361	5.3196	5.3196	4.5617	2.6084	2.1432	2.1432	1.0863	1.0863	2.1626	2.1644	2.1644
C6	5.5670	5.0467	3.8846	2.5391	1.5213		4.9478	6.2683	6.2683	5.9282	4.1163	2.7547	2.7547	2.1441	2.1441	1.0830	1.0847	1.0847
H7	1.0804	2.1577	2.6973	2.7155	4.2361	4.9478		1.7514	1.7514	3.0878	3.7601	2.5157	2.5157	4.7395	4.7395	6.0011	4.8877	4.8877
H8	1.0854	2.1378	3.2161	3.8546	5.3196	6.2683	1.7514		1.7431	2.5452	4.0751	3.9962	3.5984	5.5387	5.8056	7.2651	6.1576	6.4007
H9	1.0854	2.1378	3.2161	3.8546	5.3196	6.2683	1.7514	1.7431		2.5452	4.0751	3.5984	3.9962	5.8056	5.5387	7.2651	6.4007	6.1576
H10	2.1917	1.0755	2.0473	3.4697	4.5617	5.9282	3.0878	2.5452	2.5452		2.3046	3.8409	3.8409	4.6477	4.6477	6.7233	6.1892	6.1892
H11	3.4570	2.0439	1.0758	2.2047	2.6084	4.1163	3.7601	4.0751	4.0751	2.3046		2.9251	2.9251	2.5672	2.5672	4.7111	4.5709	4.5709
H12	3.0872	2.8480	2.1392	1.0866	2.1432	2.7547	2.5157	3.9962	3.5984	3.8409	2.9251		1.7332	3.0381	2.4939	3.7496	3.1115	2.5780
H13	3.0872	2.8480	2.1392	1.0866	2.1432	2.7547	2.5157	3.5984	3.9962	3.8409	2.9251	1.7332		2.4939	3.0381	3.7496	2.5780	3.1115
H14	4.9802	4.0140	2.7493	2.1457	1.0863	2.1441	4.7395	5.5387	5.8056	4.6477	2.5672	3.0381	2.4939		1.7370	2.4793	2.5060	3.0531
H15	4.9802	4.0140	2.7493	2.1457	1.0863	2.1441	4.7395	5.8056	5.5387	4.6477	2.5672	2.4939	3.0381	1.7370		2.4793	3.0531	2.5060
H16	6.5677	5.9200	4.6827	3.4804	2.1626	1.0830	6.0011	7.2651	7.2651	6.7233	4.7111	3.7496	3.7496	2.4793	2.4793		1.7506	1.7506
H17	5.5998	5.2559	4.2061	2.8036	2.1644	1.0847	4.8877	6.1576	6.4007	6.1892	4.5709	3.1115	2.5780	2.5060	3.0531	1.7506		1.7512
H18	5.5998	5.2559	4.2061	2.8036	2.1644	1.0847	4.8877	6.4007	6.1576	6.1892	4.5709	2.5780	3.1115	3.0531	2.5060	1.7506	1.7512

picture of (Z)-hex-2-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.612	C1	C2	H10	115.790
C2	C1	H7	112.587	C2	C1	H8	110.660
C2	C1	H9	110.660	C2	C3	C4	126.657
C2	C3	H11	117.253	C3	C2	H10	117.598
C3	C4	C5	112.708	C3	C4	H12	109.960
C3	C4	H13	109.960	C4	C3	H11	116.090
C4	C5	C6	112.875	C4	C5	H14	109.303
C4	C5	H15	109.303	C5	C4	H12	109.094
C5	C4	H13	109.094	C5	C6	H16	111.167
C5	C6	H17	111.204	C5	C6	H18	111.204
C6	C5	H14	109.488	C6	C5	H15	109.488
H7	C1	H8	107.936	H7	C1	H9	107.936
H8	C1	H9	106.836	H12	C4	H13	105.783
H14	C5	H16	93.539	H16	C6	H17	107.721
H16	C6	H18	107.721	H17	C6	H18	107.651

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.154
2	C	-0.090
3	C	-0.161
4	C	-0.001
5	C	-0.011
6	C	-0.191
7	H	0.052
8	H	0.061
9	H	0.061
10	H	0.066
11	H	0.061
12	H	0.042
13	H	0.042
14	H	0.032
15	H	0.032
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
	0.204	0.153	0.000	0.255
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.410	-0.777	0.000
y	-0.777	-39.910	0.000
z	0.000	0.000	-41.424

Traceless
	x	y	z
x	1.256	-0.777	0.000
y	-0.777	0.507	0.000
z	0.000	0.000	-1.764

Polar
3z²-r²	-3.527
x²-y²	0.499
xy	-0.777
xz	0.000
yz	0.000

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

	x	y	z
x	10.731	-1.879	0.000
y	-1.879	12.737	0.000
z	0.000	0.000	8.350

<r²> (average value of r²) Å²

<r²>	273.578
(<r²>)^1/2	16.540

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-234.267705
Energy at 298.15K	-234.280326
HF Energy	-234.267705
Nuclear repulsion energy	230.801671

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	3289	2981	59.90
2	A	3261	2956	19.51
3	A	3255	2950	20.62
4	A	3219	2918	77.04
5	A	3214	2913	62.86
6	A	3205	2905	20.70
7	A	3193	2894	31.49
8	A	3174	2877	11.30
9	A	3156	2861	34.03
10	A	3154	2859	23.92
11	A	3150	2856	63.12
12	A	3139	2846	17.47
13	A	1869	1694	2.99
14	A	1628	1475	6.47
15	A	1615	1463	2.91
16	A	1614	1463	6.24
17	A	1609	1458	0.77
18	A	1605	1455	3.19
19	A	1602	1452	3.80
20	A	1564	1417	5.58
21	A	1538	1394	2.47
22	A	1531	1388	1.79
23	A	1506	1365	0.92
24	A	1433	1298	0.08
25	A	1414	1281	7.17
26	A	1397	1266	0.98
27	A	1360	1232	0.05
28	A	1268	1149	0.13
29	A	1205	1092	0.87
30	A	1172	1062	3.45
31	A	1146	1039	1.45
32	A	1122	1017	2.54
33	A	1110	1006	1.55
34	A	1056	957	4.98
35	A	968	877	3.12
36	A	961	871	5.71
37	A	934	846	4.69
38	A	803	728	4.84
39	A	782	708	30.72
40	A	609	552	6.28
41	A	509	462	0.84
42	A	394	357	0.01
43	A	305	276	0.03
44	A	258	234	0.00
45	A	217	196	0.02
46	A	134	121	0.27
47	A	97	88	0.01
48	A	52	47	0.11

Unscaled Zero Point Vibrational Energy (zpe) 38394.8 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 34801.1 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
0.29076	0.04935	0.04559

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	2.505	0.930	-0.081
C2	1.985	-0.477	-0.131
C3	0.772	-0.913	0.135
C4	-0.441	-0.129	0.551
C5	-1.591	-0.240	-0.455
C6	-2.849	0.495	-0.006
H7	1.755	1.652	0.199
H8	3.322	1.006	0.630
H9	2.903	1.220	-1.047
H10	2.710	-1.216	-0.424
H11	0.610	-1.973	0.035
H12	-0.201	0.913	0.707
H13	-0.784	-0.507	1.511
H14	-1.261	0.150	-1.412
H15	-1.824	-1.288	-0.618
H16	-3.643	0.401	-0.736
H17	-3.217	0.101	0.935
H18	-2.655	1.552	0.135

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5004	2.5390	3.1936	4.2765	5.3721	1.0786	1.0851	1.0849	2.1826	3.4684	2.8187	3.9267	4.0702	4.8937	6.2060	5.8706	5.2017
C2	1.5004		1.3162	2.5434	3.5982	4.9316	2.1669	2.1367	2.1357	1.0761	2.0387	2.7225	3.2194	3.5452	3.9243	5.7280	5.3413	5.0705
C3	2.5390	1.3162		1.5024	2.5266	3.8870	2.7483	3.2296	3.2386	2.0396	1.0768	2.1466	2.1164	2.7668	2.7286	4.6879	4.1928	4.2210
C4	3.1936	2.5434	1.5024		1.5324	2.5492	2.8498	3.9310	3.9441	3.4723	2.1836	1.0809	1.0873	2.1461	2.1504	3.4921	2.8123	2.8112
C5	4.2765	3.5982	2.5266	1.5324		1.5242	3.8998	5.1834	4.7623	4.4103	2.8434	2.1473	2.1419	1.0849	1.0858	2.1682	2.1662	2.1660
C6	5.3721	4.9316	3.8870	2.5492	1.5242		4.7517	6.2243	5.8900	5.8307	4.2485	2.7733	2.7508	2.1487	2.1458	1.0833	1.0844	1.0844
H7	1.0786	2.1669	2.7483	2.8498	3.8998	4.7517		1.7487	1.7487	3.0868	3.8055	2.1523	3.5828	3.7354	4.7037	5.6202	5.2606	4.4114
H8	1.0851	2.1367	3.2296	3.9310	5.1834	6.2243	1.7487		1.7418	2.5343	4.0722	3.5253	4.4641	5.0899	5.7705	7.1237	6.6084	6.0218
H9	1.0849	2.1357	3.2386	3.9441	4.7623	5.8900	1.7487	1.7418		2.5219	4.0770	3.5786	4.8088	4.3149	5.3680	6.6048	6.5298	5.6916
H10	2.1826	1.0761	2.0396	3.4723	4.4103	5.8307	3.0868	2.5343	2.5219		2.2787	3.7796	4.0563	4.3139	4.5382	6.5629	6.2216	6.0623
H11	3.4684	2.0387	1.0768	2.1836	2.8434	4.2485	3.8055	4.0722	4.0770	2.2787		3.0720	2.5039	3.1776	2.6109	4.9309	4.4447	4.8053
H12	2.8187	2.7225	2.1466	1.0809	2.1473	2.7733	2.1523	3.5253	3.5786	3.7796	3.0720		1.7336	2.4889	3.0387	3.7672	3.1317	2.5989
H13	3.9267	3.2194	2.1164	1.0873	2.1419	2.7508	3.5828	4.4641	4.8088	4.0563	2.5039	1.7336		3.0338	2.4950	3.7481	2.5731	3.1041
H14	4.0702	3.5452	2.7668	2.1461	1.0849	2.1487	3.7354	5.0899	4.3149	4.3139	3.1776	2.4889	3.0338		1.7359	2.4889	3.0557	2.5102
H15	4.8937	3.9243	2.7286	2.1504	1.0858	2.1458	4.7037	5.7705	5.3680	4.5382	2.6109	3.0387	2.4950	1.7359		2.4851	2.5069	3.0538
H16	6.2060	5.7280	4.6879	3.4921	2.1682	1.0833	5.6202	7.1237	6.6048	6.5629	4.9309	3.7672	3.7481	2.4889	2.4851		1.7504	1.7500
H17	5.8706	5.3413	4.1928	2.8123	2.1662	1.0844	5.2606	6.6084	6.5298	6.2216	4.4447	3.1317	2.5731	3.0557	2.5069	1.7504		1.7503
H18	5.2017	5.0705	4.2210	2.8112	2.1660	1.0844	4.4114	6.0218	5.6916	6.0623	4.8053	2.5989	3.1041	2.5102	3.0538	1.7500	1.7503

picture of (Z)-hex-2-ene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.576	C1	C2	H10	114.800
C2	C1	H7	113.312	C2	C1	H8	110.436
C2	C1	H9	110.359	C2	C3	C4	128.820
C2	C3	H11	116.492	C3	C2	H10	116.624
C3	C4	C5	112.720	C3	C4	H12	111.350
C3	C4	H13	108.554	C4	C3	H11	114.685
C4	C5	C6	113.021	C4	C5	H14	108.963
C4	C5	H15	109.243	C5	C4	H12	109.290
C5	C4	H13	108.496	C5	C6	H16	111.387
C5	C6	H17	111.158	C5	C6	H18	111.141
C6	C5	H14	109.736	C6	C5	H15	109.447
H7	C1	H8	107.848	H7	C1	H9	107.856
H8	C1	H9	106.771	H12	C4	H13	106.178
H14	C5	H16	93.862	H16	C6	H17	107.700
H16	C6	H18	107.661	H17	C6	H18	107.614

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.150
2	C	-0.094
3	C	-0.142
4	C	-0.019
5	C	-0.011
6	C	-0.188
7	H	0.053
8	H	0.062
9	H	0.062
10	H	0.064
11	H	0.061
12	H	0.038
13	H	0.046
14	H	0.035
15	H	0.028
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
	-0.069	0.215	-0.018	0.227
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.529	0.897	-0.595
y	0.897	-39.620	-0.005
z	-0.595	-0.005	-41.639

Traceless
	x	y	z
x	1.101	0.897	-0.595
y	0.897	0.964	-0.005
z	-0.595	-0.005	-2.065

Polar
3z²-r²	-4.129
x²-y²	0.091
xy	0.897
xz	-0.595
yz	-0.005

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

	x	y	z
x	13.571	0.648	-0.498
y	0.648	9.641	-0.028
z	-0.498	-0.028	8.658

<r²> (average value of r²) Å²

<r²>	262.542
(<r²>)^1/2	16.203

All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (C1)

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 ((Z)-hex-2-ene)

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)