CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at B2PLYP=FULL/cc-pVTZ

	hartrees
Energy at 0K	-235.725216
Energy at 298.15K	-235.737615
HF Energy	-235.360019
Nuclear repulsion energy	231.555246

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 B2PLYP=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3019	47.02
2	A	3126	2987	12.89
3	A	3122	2984	61.97
4	A	3102	2965	0.00
5	A	3054	2919	0.29
6	A	3040	2906	4.18
7	A	1724	1648	1.24
8	A	1526	1458	9.21
9	A	1515	1448	3.17
10	A	1507	1441	0.05
11	A	1421	1358	0.23
12	A	1360	1300	0.15
13	A	1317	1258	0.02
14	A	1287	1231	0.16
15	A	1101	1052	0.51
16	A	1085	1037	0.57
17	A	1031	985	0.00
18	A	1014	969	1.04
19	A	854	817	1.13
20	A	789	754	0.61
21	A	522	499	0.22
22	A	311	297	0.00
23	A	209	200	0.00
24	A	200	191	0.03
25	A	54	51	0.01
26	B	3132	2994	24.28
27	B	3124	2986	57.52
28	B	3119	2981	0.36
29	B	3089	2953	5.07
30	B	3053	2919	68.29
31	B	3039	2905	42.75
32	B	1522	1455	2.93
33	B	1515	1448	8.39
34	B	1497	1431	1.35
35	B	1455	1391	4.02
36	B	1419	1357	3.00
37	B	1343	1284	9.33
38	B	1301	1244	0.16
39	B	1190	1138	0.11
40	B	1107	1058	6.82
41	B	1046	1000	3.15
42	B	919	879	7.25
43	B	820	784	4.96
44	B	765	731	32.27
45	B	570	544	5.04
46	B	362	346	1.02
47	B	241	231	0.03
48	B	49	47	0.10

Unscaled Zero Point Vibrational Energy (zpe) 36554.3 cm^-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 34938.6 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 B2PLYP=FULL/cc-pVTZ

A	B	C
0.29027	0.05066	0.04829

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

Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.667	0.849
C2	-0.005	-0.667	0.849
C3	-0.005	1.587	-0.332
C4	0.005	-1.587	-0.332
C5	-1.262	2.460	-0.372
C6	1.262	-2.460	-0.372
H7	0.002	1.164	1.812
H8	-0.002	-1.164	1.812
H9	0.082	1.029	-1.262
H10	-0.082	-1.029	-1.262
H11	0.871	2.237	-0.279
H12	-0.871	-2.237	-0.279
H13	-1.229	3.158	-1.206
H14	-2.155	1.846	-0.476
H15	-1.363	3.038	0.545
H16	1.229	-3.158	-1.206
H17	2.155	-1.846	-0.476
H18	1.363	-3.038	0.545

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3334	1.4974	2.5446	2.5120	3.5839	1.0842	2.0685	2.1424	2.7083	2.1186	3.2360	3.4573	2.7948	2.7546	4.5112	3.5626	3.9577
C2	1.3334		2.5446	1.4974	3.5839	2.5120	2.0685	1.0842	2.7083	2.1424	3.2360	2.1186	4.5112	3.5626	3.9577	3.4573	2.7948	2.7546
C3	1.4974	2.5446		3.1745	1.5305	4.2408	2.1859	3.4880	1.0877	2.7773	1.0923	3.9218	2.1748	2.1700	2.1724	4.9807	4.0589	4.9027
C4	2.5446	1.4974	3.1745		4.2408	1.5305	3.4880	2.1859	2.7773	1.0877	3.9218	1.0923	4.9807	4.0589	4.9027	2.1748	2.1700	2.1724
C5	2.5120	3.5839	1.5305	4.2408		5.5290	2.8370	4.4145	2.1553	3.7884	2.1466	4.7142	1.0885	1.0883	1.0891	6.2018	5.4978	6.1611
C6	3.5839	2.5120	4.2408	1.5305	5.5290		4.4145	2.8370	3.7884	2.1553	4.7142	2.1466	6.2018	5.4978	6.1611	1.0885	1.0883	1.0891
H7	1.0842	2.0685	2.1859	3.4880	2.8370	4.4145		2.3274	3.0777	3.7765	2.5060	4.0868	3.8216	3.2179	2.6426	5.4125	4.3509	4.5950
H8	2.0685	1.0842	3.4880	2.1859	4.4145	2.8370	2.3274		3.7765	3.0777	4.0868	2.5060	5.4125	4.3509	4.5950	3.8216	3.2179	2.6426
H9	2.1424	2.7083	1.0877	2.7773	2.1553	3.7884	3.0777	3.7765		2.0642	1.7460	3.5415	2.5015	2.5078	3.0644	4.3416	3.6301	4.6308
H10	2.7083	2.1424	2.7773	1.0877	3.7884	2.1553	3.7765	3.0777	2.0642		3.5415	1.7460	4.3416	3.6301	4.6308	2.5015	2.5078	3.0644
H11	2.1186	3.2360	1.0923	3.9218	2.1466	4.7142	2.5060	4.0868	1.7460	3.5415		4.8019	2.4735	3.0574	2.5124	5.4865	4.2852	5.3621
H12	3.2360	2.1186	3.9218	1.0923	4.7142	2.1466	4.0868	2.5060	3.5415	1.7460	4.8019		5.4865	4.2852	5.3621	2.4735	3.0574	2.5124
H13	3.4573	4.5112	2.1748	4.9807	1.0885	6.2018	3.8216	5.4125	2.5015	4.3416	2.4735	5.4865		1.7639	1.7605	6.7780	6.0850	6.9414
H14	2.7948	3.5626	2.1700	4.0589	1.0883	5.4978	3.2179	4.3509	2.5078	3.6301	3.0574	4.2852	1.7639		1.7579	6.0850	5.6750	6.1054
H15	2.7546	3.9577	2.1724	4.9027	1.0891	6.1611	2.6426	4.5950	3.0644	4.6308	2.5124	5.3621	1.7605	1.7579		6.9414	6.1054	6.6600
H16	4.5112	3.4573	4.9807	2.1748	6.2018	1.0885	5.4125	3.8216	4.3416	2.5015	5.4865	2.4735	6.7780	6.0850	6.9414		1.7639	1.7605
H17	3.5626	2.7948	4.0589	2.1700	5.4978	1.0883	4.3509	3.2179	3.6301	2.5078	4.2852	3.0574	6.0850	5.6750	6.1054	1.7639		1.7579
H18	3.9577	2.7546	4.9027	2.1724	6.1611	1.0891	4.5950	2.6426	4.6308	3.0644	5.3621	2.5124	6.9414	6.1054	6.6600	1.7605	1.7579

picture of (Z)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.933	C1	C2	H8	117.284
C1	C3	C5	112.116	C1	C3	H9	110.952
C1	C3	H11	108.784	C2	C1	C3	127.933
C2	C1	H7	117.284	C2	C4	C6	112.116
C2	C4	H10	110.952	C2	C4	H12	108.784
C3	C1	H7	114.773	C3	C5	H13	111.159
C3	C5	H14	110.787	C3	C5	H15	110.929
C4	C2	H8	114.773	C4	C6	H16	111.159
C4	C6	H17	110.787	C4	C6	H18	110.929
C5	C3	H9	109.657	C5	C3	H11	108.706
C6	C4	H10	109.657	C6	C4	H12	108.706
H9	C3	H11	106.435	H10	C4	H12	106.435
H13	C5	H14	108.261	H13	C5	H15	107.890
H14	C5	H15	107.681	H16	C6	H17	108.261
H16	C6	H18	107.890	H17	C6	H18	107.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

	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-3-ene)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)