CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-234.417590
Energy at 298.15K	-234.430049
HF Energy	-234.417590
Nuclear repulsion energy	231.562683

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3047	53.23
2	A	3164	3027	4.15
3	A	3156	3019	38.85
4	A	3138	3002	4.57
5	A	3077	2943	0.60
6	A	3074	2941	3.69
7	A	1754	1678	0.35
8	A	1571	1503	15.34
9	A	1564	1496	5.24
10	A	1555	1488	0.93
11	A	1457	1393	0.07
12	A	1380	1320	0.02
13	A	1344	1286	0.39
14	A	1314	1257	0.18
15	A	1121	1073	1.29
16	A	1111	1063	4.04
17	A	1045	999	1.02
18	A	1013	969	0.50
19	A	860	823	2.83
20	A	802	768	0.92
21	A	532	509	0.72
22	A	333	318	0.01
23	A	217	207	0.02
24	A	193	185	0.07
25	A	55	52	0.00
26	B	3165	3027	55.33
27	B	3158	3021	7.68
28	B	3150	3014	2.11
29	B	3128	2993	2.84
30	B	3076	2943	54.44
31	B	3072	2939	33.22
32	B	1569	1501	3.66
33	B	1564	1496	12.48
34	B	1537	1471	4.44
35	B	1476	1412	11.31
36	B	1450	1387	5.22
37	B	1361	1302	2.36
38	B	1329	1271	1.28
39	B	1204	1152	0.56
40	B	1125	1077	8.58
41	B	1034	989	3.90
42	B	932	891	8.30
43	B	837	801	9.90
44	B	775	741	42.20
45	B	575	550	7.96
46	B	370	354	1.61
47	B	240	229	0.05
48	B	48	46	0.13

Unscaled Zero Point Vibrational Energy (zpe) 37092.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35486.5 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 B1B95/3-21G

A	B	C
0.28221	0.05148	0.04912

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.666	0.857
C2	-0.010	-0.666	0.857
C3	-0.010	1.576	-0.340
C4	0.010	-1.576	-0.340
C5	-1.308	2.407	-0.372
C6	1.308	-2.407	-0.372
H7	0.009	1.182	1.814
H8	-0.009	-1.182	1.814
H9	0.083	1.004	-1.266
H10	-0.083	-1.004	-1.266
H11	0.848	2.257	-0.291
H12	-0.848	-2.257	-0.291
H13	-1.308	3.102	-1.216
H14	-2.174	1.747	-0.459
H15	-1.412	2.986	0.550
H16	1.308	-3.102	-1.216
H17	2.174	-1.747	-0.459
H18	1.412	-2.986	0.550

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3320	1.5039	2.5415	2.5054	3.5551	1.0880	2.0816	2.1511	2.7029	2.1336	3.2554	3.4591	2.7689	2.7385	4.4918	3.4980	3.9241
C2	1.3320		2.5415	1.5039	3.5551	2.5054	2.0816	1.0880	2.7029	2.1511	3.2554	2.1336	4.4918	3.4980	3.9241	3.4591	2.7689	2.7385
C3	1.5039	2.5415		3.1520	1.5418	4.1955	2.1907	3.5001	1.0921	2.7422	1.0966	3.9242	2.1864	2.1738	2.1792	4.9379	3.9778	4.8608
C4	2.5415	1.5039	3.1520		4.1955	1.5418	3.5001	2.1907	2.7422	1.0921	3.9242	1.0966	4.9379	3.9778	4.8608	2.1864	2.1738	2.1792
C5	2.5054	3.5551	1.5418	4.1955		5.4791	2.8309	4.3989	2.1685	3.7335	2.1627	4.6878	1.0931	1.0922	1.0935	6.1566	5.4208	6.1104
C6	3.5551	2.5054	4.1955	1.5418	5.4791		4.3989	2.8309	3.7335	2.1685	4.6878	2.1627	6.1566	5.4208	6.1104	1.0931	1.0922	1.0935
H7	1.0880	2.0816	2.1907	3.5001	2.8309	4.3989		2.3644	3.0868	3.7789	2.5084	4.1226	3.8213	3.2017	2.6216	5.4057	4.2936	4.5763
H8	2.0816	1.0880	3.5001	2.1907	4.3989	2.8309	2.3644		3.7789	3.0868	4.1226	2.5084	5.4057	4.2936	4.5763	3.8213	3.2017	2.6216
H9	2.1511	2.7029	1.0921	2.7422	2.1685	3.7335	3.0868	3.7789		2.0152	1.7629	3.5293	2.5173	2.5088	3.0762	4.2851	3.5485	4.5814
H10	2.7029	2.1511	2.7422	1.0921	3.7335	2.1685	3.7789	3.0868	2.0152		3.5293	1.7629	4.2851	3.5485	4.5814	2.5173	2.5088	3.0762
H11	2.1336	3.2554	1.0966	3.9242	2.1627	4.6878	2.5084	4.1226	1.7629	3.5293		4.8228	2.4937	3.0690	2.5195	5.4577	4.2214	5.3403
H12	3.2554	2.1336	3.9242	1.0966	4.6878	2.1627	4.1226	2.5084	3.5293	1.7629	4.8228		5.4577	4.2214	5.3403	2.4937	3.0690	2.5195
H13	3.4591	4.4918	2.1864	4.9379	1.0931	6.1566	3.8213	5.4057	2.5173	4.2851	2.4937	5.4577		1.7766	1.7729	6.7324	6.0170	6.8978
H14	2.7689	3.4980	2.1738	3.9778	1.0922	5.4208	3.2017	4.2936	2.5088	3.5485	3.0690	4.2214	1.7766		1.7701	6.0170	5.5772	6.0232
H15	2.7385	3.9241	2.1792	4.8608	1.0935	6.1104	2.6216	4.5763	3.0762	4.5814	2.5195	5.3403	1.7729	1.7701		6.8978	6.0232	6.6064
H16	4.4918	3.4591	4.9379	2.1864	6.1566	1.0931	5.4057	3.8213	4.2851	2.5173	5.4577	2.4937	6.7324	6.0170	6.8978		1.7766	1.7729
H17	3.4980	2.7689	3.9778	2.1738	5.4208	1.0922	4.2936	3.2017	3.5485	2.5088	4.2214	3.0690	6.0170	5.5772	6.0232	1.7766		1.7701
H18	3.9241	2.7385	4.8608	2.1792	6.1104	1.0935	4.5763	2.6216	4.5814	3.0762	5.3403	2.5195	6.8978	6.0232	6.6064	1.7729	1.7701

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	127.218	C1	C2	H8	118.322
C1	C3	C5	110.684	C1	C3	H9	110.916
C1	C3	H11	109.258	C2	C1	C3	127.218
C2	C1	H7	118.322	C2	C4	C6	110.684
C2	C4	H10	110.916	C2	C4	H12	109.258
C3	C1	H7	114.432	C3	C5	H13	111.004
C3	C5	H14	110.065	C3	C5	H15	110.409
C4	C2	H8	114.432	C4	C6	H16	111.004
C4	C6	H17	110.065	C4	C6	H18	110.409
C5	C3	H9	109.652	C5	C3	H11	108.937
C6	C4	H10	109.652	C6	C4	H12	108.937
H9	C3	H11	107.311	H10	C4	H12	107.311
H13	C5	H14	108.784	H13	C5	H15	108.345
H14	C5	H15	108.159	H16	C6	H17	108.784
H16	C6	H18	108.345	H17	C6	H18	108.159

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.170
2	C	-0.170
3	C	-0.499
4	C	-0.499
5	C	-0.594
6	C	-0.594
7	H	0.199
8	H	0.199
9	H	0.219
10	H	0.219
11	H	0.222
12	H	0.222
13	H	0.205
14	H	0.215
15	H	0.205
16	H	0.205
17	H	0.215
18	H	0.205

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

	x	y	z	Total
	0.000	0.000	-0.178	0.178
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.294	0.255	0.000
y	0.255	-37.838	0.000
z	0.000	0.000	-38.539

Traceless
	x	y	z
x	-3.106	0.255	0.000
y	0.255	2.078	0.000
z	0.000	0.000	1.028

Polar
3z²-r²	2.056
x²-y²	-3.456
xy	0.255
xz	0.000
yz	0.000

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

	x	y	z
x	6.970	-0.849	0.000
y	-0.849	12.021	0.000
z	0.000	0.000	8.150

<r²> (average value of r²) Å²

<r²>	251.983
(<r²>)^1/2	15.874

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

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

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