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 PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-235.592553
Energy at 298.15K
HF Energy	-235.592553
Nuclear repulsion energy	228.346824

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3041	41.67
2	A'	3055	3018	9.01
3	A'	3043	3006	5.36
4	A'	3037	3000	33.80
5	A'	2962	2926	38.24
6	A'	2954	2918	27.48
7	A'	2952	2916	28.75
8	A'	2929	2894	10.14
9	A'	1670	1650	5.24
10	A'	1455	1437	4.96
11	A'	1440	1422	0.47
12	A'	1435	1418	6.39
13	A'	1418	1401	1.82
14	A'	1385	1368	8.56
15	A'	1360	1343	3.56
16	A'	1350	1334	3.89
17	A'	1326	1310	0.03
18	A'	1252	1237	6.98
19	A'	1231	1216	1.57
20	A'	1123	1109	0.25
21	A'	1060	1047	3.02
22	A'	1041	1029	0.91
23	A'	978	966	5.57
24	A'	908	897	5.32
25	A'	880	869	6.33
26	A'	581	574	5.02
27	A'	384	379	0.11
28	A'	276	273	0.06
29	A'	131	130	0.04
30	A"	3028	2991	47.61
31	A"	2999	2962	13.51
32	A"	2986	2950	22.16
33	A"	2951	2915	6.49
34	A"	1446	1428	7.74
35	A"	1430	1413	4.75
36	A"	1280	1265	0.38
37	A"	1213	1198	0.12
38	A"	1070	1057	0.38
39	A"	1017	1005	1.42
40	A"	960	949	0.13
41	A"	849	839	3.80
42	A"	725	716	0.10
43	A"	640	633	36.84
44	A"	400	395	0.12
45	A"	228	225	0.01
46	A"	115	114	0.46
47	A"	90	89	0.11
48	A"	69i	68i	0.04

Unscaled Zero Point Vibrational Energy (zpe) 35025.2 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 34601.4 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 PBEPBE/Def2TZVPP

A	B	C
0.34081	0.04641	0.04213

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.815	-2.113	0.000
C2	0.316	-2.100	0.000
C3	-0.465	-1.011	0.000
C4	0.000	0.425	0.000
C5	-1.154	1.433	0.000
C6	-0.677	2.885	0.000
H7	2.245	-1.103	0.000
H8	2.204	-2.646	0.882
H9	2.204	-2.646	-0.882
H10	-0.169	-3.081	0.000
H11	-1.550	-1.161	0.000
H12	0.644	0.614	-0.877
H13	0.644	0.614	0.877
H14	-1.791	1.251	0.881
H15	-1.791	1.251	-0.881
H16	-1.522	3.588	0.000
H17	-0.064	3.101	0.887
H18	-0.064	3.101	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4988	2.5327	3.1200	4.6249	5.5853	1.0975	1.1016	1.1016	2.2072	3.4969	3.0949	3.0949	5.0101	5.0101	6.6056	5.6131	5.6131
C2	1.4988		1.3403	2.5440	3.8266	5.0830	2.1706	2.1543	2.1543	1.0943	2.0890	2.8707	2.8707	4.0555	4.0555	5.9770	5.2899	5.2899
C3	2.5327	1.3403		1.5090	2.5393	3.9019	2.7115	3.2525	3.2525	2.0908	1.0948	2.1541	2.1541	2.7662	2.7662	4.7184	4.2261	4.2261
C4	3.1200	2.5440	1.5090		1.5324	2.5522	2.7152	3.8815	3.8815	3.5092	2.2171	1.1046	1.1046	2.1606	2.1606	3.5102	2.8207	2.8207
C5	4.6249	3.8266	2.5393	1.5324		1.5279	4.2404	5.3568	5.3568	4.6201	2.6242	2.1614	2.1614	1.1024	1.1024	2.1855	2.1812	2.1812
C6	5.5853	5.0830	3.9019	2.5522	1.5279		4.9443	6.2991	6.2991	5.9874	4.1390	2.7703	2.7703	2.1646	2.1646	1.0986	1.1003	1.1003
H7	1.0975	2.1706	2.7115	2.7152	4.2404	4.9443		1.7777	1.7777	3.1201	3.7948	2.5062	2.5062	4.7549	4.7549	6.0159	4.8779	4.8779
H8	1.1016	2.1543	3.2525	3.8815	5.3568	6.2991	1.7777		1.7637	2.5687	4.1325	4.0198	3.6144	5.5818	5.8535	7.3160	6.1789	6.4271
H9	1.1016	2.1543	3.2525	3.8815	5.3568	6.2991	1.7777	1.7637		2.5687	4.1325	3.6144	4.0198	5.8535	5.5818	7.3160	6.4271	6.1789
H10	2.2072	1.0943	2.0908	3.5092	4.6201	5.9874	3.1201	2.5687	2.5687		2.3649	3.8832	3.8832	4.7089	4.7089	6.8041	6.2462	6.2462
H11	3.4969	2.0890	1.0948	2.2171	2.6242	4.1390	3.7948	4.1325	4.1325	2.3649		2.9549	2.9549	2.5792	2.5792	4.7484	4.6002	4.6002
H12	3.0949	2.8707	2.1541	1.1046	2.1614	2.7703	2.5062	4.0198	3.6144	3.8832	2.9549		1.7550	3.0704	2.5172	3.7820	3.1308	2.5861
H13	3.0949	2.8707	2.1541	1.1046	2.1614	2.7703	2.5062	3.6144	4.0198	3.8832	2.9549	1.7550		2.5172	3.0704	3.7820	2.5861	3.1308
H14	5.0101	4.0555	2.7662	2.1606	1.1024	2.1646	4.7549	5.5818	5.8535	4.7089	2.5792	3.0704	2.5172		1.7611	2.5111	2.5314	3.0875
H15	5.0101	4.0555	2.7662	2.1606	1.1024	2.1646	4.7549	5.8535	5.5818	4.7089	2.5792	2.5172	3.0704	1.7611		2.5111	3.0875	2.5314
H16	6.6056	5.9770	4.7184	3.5102	2.1855	1.0986	6.0159	7.3160	7.3160	6.8041	4.7484	3.7820	3.7820	2.5111	2.5111		1.7750	1.7750
H17	5.6131	5.2899	4.2261	2.8207	2.1812	1.1003	4.8779	6.1789	6.4271	6.2462	4.6002	3.1308	2.5861	2.5314	3.0875	1.7750		1.7743
H18	5.6131	5.2899	4.2261	2.8207	2.1812	1.1003	4.8779	6.4271	6.1789	6.2462	4.6002	2.5861	3.1308	3.0875	2.5314	1.7750	1.7743

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	126.186	C1	C2	H10	115.803
C2	C1	H7	112.532	C2	C1	H8	110.963
C2	C1	H9	110.963	C2	C3	C4	126.368
C2	C3	H11	117.804	C3	C2	H10	118.011
C3	C4	C5	113.209	C3	C4	H12	110.043
C3	C4	H13	110.043	C4	C3	H11	115.828
C4	C5	C6	113.013	C4	C5	H14	109.083
C4	C5	H15	109.083	C5	C4	H12	109.019
C5	C4	H13	109.019	C5	C6	H16	111.587
C5	C6	H17	111.136	C5	C6	H18	111.136
C6	C5	H14	109.701	C6	C5	H15	109.701
H7	C1	H8	107.875	H7	C1	H9	107.875
H8	C1	H9	106.367	H12	C4	H13	105.189
H14	C5	H16	93.731	H16	C6	H17	107.660
H16	C6	H18	107.660	H17	C6	H18	107.470

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.213
2	C	-0.123
3	C	-0.154
4	C	-0.043
5	C	-0.087
6	C	-0.259
7	H	0.067
8	H	0.086
9	H	0.086
10	H	0.082
11	H	0.080
12	H	0.063
13	H	0.063
14	H	0.062
15	H	0.062
16	H	0.081
17	H	0.074
18	H	0.074

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

	x	y	z	Total
	0.258	0.143	0.000	0.295
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.509	-0.912	0.000
y	-0.912	-39.892	0.000
z	0.000	0.000	-41.391

Traceless
	x	y	z
x	1.132	-0.912	0.000
y	-0.912	0.558	0.000
z	0.000	0.000	-1.691

Polar
3z²-r²	-3.381
x²-y²	0.383
xy	-0.912
xz	0.000
yz	0.000

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

	x	y	z
x	11.801	-1.917	0.000
y	-1.917	14.228	0.000
z	0.000	0.000	8.964

<r²> (average value of r²) Å²

<r²>	275.604
(<r²>)^1/2	16.601

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-235.594171
Energy at 298.15K	-235.606249
HF Energy	-235.594171
Nuclear repulsion energy	229.362114

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3072	3035	49.30
2	A	3053	3016	10.12
3	A	3042	3005	10.67
4	A	3037	3000	32.15
5	A	3030	2993	47.23
6	A	3002	2965	16.67
7	A	3000	2964	15.14
8	A	2982	2946	8.12
9	A	2963	2927	37.99
10	A	2956	2921	24.23
11	A	2955	2920	24.38
12	A	2930	2895	18.98
13	A	1676	1655	3.61
14	A	1456	1439	7.34
15	A	1448	1430	7.85
16	A	1442	1424	5.24
17	A	1439	1421	0.91
18	A	1429	1411	5.92
19	A	1426	1409	0.24
20	A	1388	1372	12.68
21	A	1360	1343	2.39
22	A	1352	1336	3.70
23	A	1324	1308	0.62
24	A	1280	1265	0.03
25	A	1257	1242	1.20
26	A	1247	1232	1.81
27	A	1212	1197	0.23
28	A	1135	1121	0.50
29	A	1078	1065	0.77
30	A	1036	1024	3.94
31	A	1029	1017	1.40
32	A	1020	1008	1.38
33	A	980	968	7.98
34	A	971	959	0.87
35	A	900	890	5.11
36	A	875	864	6.58
37	A	846	836	3.75
38	A	727	718	2.27
39	A	691	682	32.72
40	A	556	550	7.68
41	A	459	453	1.00
42	A	355	351	0.01
43	A	278	275	0.03
44	A	237	234	0.01
45	A	194	192	0.05
46	A	134	133	0.33
47	A	92	91	0.03
48	A	55	54	0.17

Unscaled Zero Point Vibrational Energy (zpe) 35202.5 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 34776.5 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 PBEPBE/Def2TZVPP

A	B	C
0.28629	0.04909	0.04527

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.492	0.942	-0.079
C2	2.003	-0.475	-0.137
C3	0.771	-0.930	0.140
C4	-0.435	-0.136	0.552
C5	-1.595	-0.251	-0.454
C6	-2.850	0.504	-0.008
H7	1.710	1.652	0.213
H8	3.322	1.040	0.638
H9	2.888	1.257	-1.058
H10	2.753	-1.213	-0.440
H11	0.600	-2.007	0.040
H12	-0.181	0.925	0.694
H13	-0.789	-0.501	1.532
H14	-1.256	0.127	-1.431
H15	-1.836	-1.315	-0.606
H16	-3.662	0.408	-0.742
H17	-3.222	0.121	0.954
H18	-2.642	1.577	0.121

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5002	2.5521	3.1828	4.2744	5.3605	1.0968	1.1013	1.1011	2.2002	3.5058	2.7834	3.9308	4.0673	4.9102	6.2126	5.8644	5.1773
C2	1.5002		1.3419	2.5563	3.6192	4.9523	2.1757	2.1528	2.1521	1.0949	2.0847	2.7247	3.2533	3.5582	3.9582	5.7650	5.3706	5.0845
C3	2.5521	1.3419		1.5017	2.5325	3.8973	2.7480	3.2608	3.2706	2.0843	1.0957	2.1577	2.1346	2.7742	2.7395	4.7136	4.2083	4.2345
C4	3.1828	2.5563	1.5017		1.5397	2.5599	2.8126	3.9377	3.9461	3.5084	2.1994	1.1003	1.1046	2.1624	2.1670	3.5186	2.8271	2.8262
C5	4.2744	3.6192	2.5325	1.5397		1.5305	3.8713	5.1997	4.7680	4.4535	2.8551	2.1682	2.1580	1.1013	1.1022	2.1880	2.1831	2.1829
C6	5.3605	4.9523	3.8973	2.5599	1.5305		4.7068	6.2286	5.8810	5.8759	4.2679	2.7914	2.7620	2.1696	2.1669	1.0988	1.1001	1.0999
H7	1.0968	2.1757	2.7480	2.8126	3.8713	4.7068		1.7765	1.7772	3.1183	3.8277	2.0820	3.5528	3.7183	4.6958	5.5956	5.2162	4.3532
H8	1.1013	2.1528	3.2608	3.9377	5.1997	6.2286	1.7765		1.7640	2.5612	4.1289	3.5057	4.4809	5.1064	5.8054	7.1468	6.6154	6.0104
H9	1.1011	2.1521	3.2706	3.9461	4.7680	5.8810	1.7772	1.7640		2.5499	4.1345	3.5493	4.8292	4.3113	5.3979	6.6116	6.5314	5.6627
H10	2.2002	1.0949	2.0843	3.5084	4.4535	5.8759	3.1183	2.5612	2.5499		2.3442	3.8039	4.1163	4.3420	4.5935	6.6233	6.2786	6.0993
H11	3.5058	2.0847	1.0957	2.1994	2.8551	4.2679	3.8277	4.1289	4.1345	2.3442		3.1048	2.5347	3.1890	2.6145	4.9612	4.4694	4.8337
H12	2.7834	2.7247	2.1577	1.1003	2.1682	2.7914	2.0820	3.5057	3.5493	3.8039	3.1048		1.7629	2.5121	3.0744	3.8006	3.1556	2.6092
H13	3.9308	3.2533	2.1346	1.1046	2.1580	2.7620	3.5528	4.4809	4.8292	4.1163	2.5347	1.7629		3.0651	2.5162	3.7749	2.5765	3.1212
H14	4.0673	3.5582	2.7742	2.1624	1.1013	2.1696	3.7183	5.1064	4.3113	4.3420	3.1890	2.5121	3.0651		1.7601	2.5179	3.0906	2.5358
H15	4.9102	3.9582	2.7395	2.1670	1.1022	2.1669	4.6958	5.8054	5.3979	4.5935	2.6145	3.0744	2.5162	1.7601		2.5140	2.5332	3.0888
H16	6.2126	5.7650	4.7136	3.5186	2.1880	1.0988	5.5956	7.1468	6.6116	6.6233	4.9612	3.8006	3.7749	2.5179	2.5140		1.7755	1.7749
H17	5.8644	5.3706	4.2083	2.8271	2.1831	1.1001	5.2162	6.6154	6.5314	6.2786	4.4694	3.1556	2.5765	3.0906	2.5332	1.7755		1.7741
H18	5.1773	5.0845	4.2345	2.8262	2.1829	1.0999	4.3532	6.0104	5.6627	6.0993	4.8337	2.6092	3.1212	2.5358	3.0888	1.7749	1.7741

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	127.695	C1	C2	H10	115.064
C2	C1	H7	112.896	C2	C1	H8	110.761
C2	C1	H9	110.717	C2	C3	C4	127.948
C2	C3	H11	117.215	C3	C2	H10	117.241
C3	C4	C5	112.743	C3	C4	H12	111.100
C3	C4	H13	109.017	C4	C3	H11	114.826
C4	C5	C6	112.980	C4	C5	H14	108.794
C4	C5	H15	109.102	C5	C4	H12	109.297
C5	C4	H13	108.262	C5	C6	H16	111.584
C5	C6	H17	111.115	C5	C6	H18	111.109
C6	C5	H14	109.976	C6	C5	H15	109.714
H7	C1	H8	107.838	H7	C1	H9	107.918
H8	C1	H9	106.440	H12	C4	H13	106.169
H14	C5	H16	94.043	H16	C6	H17	107.696
H16	C6	H18	107.652	H17	C6	H18	107.496

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.212
2	C	-0.119
3	C	-0.142
4	C	-0.036
5	C	-0.083
6	C	-0.256
7	H	0.070
8	H	0.087
9	H	0.086
10	H	0.082
11	H	0.075
12	H	0.041
13	H	0.059
14	H	0.065
15	H	0.055
16	H	0.081
17	H	0.073
18	H	0.073

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

	x	y	z	Total
	-0.066	0.246	-0.021	0.256
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.420	0.939	-0.532
y	0.939	-39.810	-0.057
z	-0.532	-0.057	-41.576

Traceless
	x	y	z
x	1.273	0.939	-0.532
y	0.939	0.688	-0.057
z	-0.532	-0.057	-1.961

Polar
3z²-r²	-3.922
x²-y²	0.390
xy	0.939
xz	-0.532
yz	-0.057

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

	x	y	z
x	15.109	0.591	-0.523
y	0.591	10.705	0.034
z	-0.523	0.034	9.347

<r²> (average value of r²) Å²

<r²>	264.380
(<r²>)^1/2	16.260

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

using model chemistry: PBEPBE/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: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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