CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-235.648358
Energy at 298.15K	-235.660790
HF Energy	-235.648358
Nuclear repulsion energy	230.696544

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3037	70.06
2	A	3164	3017	0.24
3	A	3157	3011	73.12
4	A	3129	2985	1.58
5	A	3071	2928	0.25
6	A	3056	2915	6.48
7	A	1771	1689	0.81
8	A	1555	1483	14.75
9	A	1545	1474	4.12
10	A	1539	1468	0.54
11	A	1458	1390	0.08
12	A	1383	1319	0.10
13	A	1339	1277	0.27
14	A	1309	1248	0.14
15	A	1123	1071	1.17
16	A	1107	1055	2.46
17	A	1058	1009	0.07
18	A	1039	991	1.44
19	A	871	831	2.61
20	A	807	770	0.94
21	A	523	499	0.52
22	A	309	295	0.00
23	A	208	198	0.00
24	A	200	191	0.07
25	A	58	56	0.01
26	B	3164	3018	85.37
27	B	3158	3012	1.24
28	B	3153	3007	3.14
29	B	3120	2976	5.38
30	B	3070	2928	75.10
31	B	3055	2913	52.06
32	B	1553	1481	3.59
33	B	1546	1474	12.47
34	B	1531	1460	3.13
35	B	1478	1410	8.28
36	B	1453	1386	4.19
37	B	1370	1306	4.98
38	B	1316	1255	1.22
39	B	1213	1157	0.58
40	B	1128	1076	7.02
41	B	1072	1022	3.48
42	B	942	898	8.82
43	B	841	802	7.49
44	B	777	741	36.98
45	B	583	556	7.35
46	B	366	349	1.08
47	B	236	226	0.03
48	B	51	49	0.12

Unscaled Zero Point Vibrational Energy (zpe) 37068.0 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 35351.7 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 B1B95/6-31G

A	B	C
0.29405	0.04999	0.04765

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

Geometric Data calculated at B1B95/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.669	0.844
C2	-0.005	-0.669	0.844
C3	-0.005	1.591	-0.340
C4	0.005	-1.591	-0.340
C5	-1.244	2.495	-0.360
C6	1.244	-2.495	-0.360
H7	0.003	1.176	1.808
H8	-0.003	-1.176	1.808
H9	0.050	1.026	-1.275
H10	-0.050	-1.026	-1.275
H11	0.892	2.223	-0.310
H12	-0.892	-2.223	-0.310
H13	-1.210	3.193	-1.200
H14	-2.156	1.900	-0.447
H15	-1.316	3.081	0.561
H16	1.210	-3.193	-1.200
H17	2.156	-1.900	-0.447
H18	1.316	-3.081	0.561

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3388	1.5006	2.5516	2.5183	3.6051	1.0891	2.0818	2.1492	2.7142	2.1287	3.2405	3.4676	2.8020	2.7639	4.5331	3.5908	3.9826
C2	1.3388		2.5516	1.5006	3.6051	2.5183	2.0818	1.0891	2.7142	2.1492	3.2405	2.1287	4.5331	3.5908	3.9826	3.4676	2.8020	2.7639
C3	1.5006	2.5516		3.1813	1.5339	4.2721	2.1885	3.5028	1.0932	2.7789	1.0979	3.9154	2.1814	2.1760	2.1796	5.0099	4.1068	4.9375
C4	2.5516	1.5006	3.1813		4.2721	1.5339	3.5028	2.1885	2.7789	1.0932	3.9154	1.0979	5.0099	4.1068	4.9375	2.1814	2.1760	2.1796
C5	2.5183	3.6051	1.5339	4.2721		5.5754	2.8278	4.4401	2.1609	3.8285	2.1540	4.7308	1.0930	1.0926	1.0939	6.2513	5.5571	6.2037
C6	3.6051	2.5183	4.2721	1.5339	5.5754		4.4401	2.8278	3.8285	2.1609	4.7308	2.1540	6.2513	5.5571	6.2037	1.0930	1.0926	1.0939
H7	1.0891	2.0818	2.1885	3.5028	2.8278	4.4401		2.3513	3.0872	3.7889	2.5247	4.1033	3.8199	3.2048	2.6313	5.4400	4.3796	4.6256
H8	2.0818	1.0891	3.5028	2.1885	4.4401	2.8278	2.3513		3.7889	3.0872	4.1033	2.5247	5.4400	4.3796	4.6256	3.8199	3.2048	2.6313
H9	2.1492	2.7142	1.0932	2.7789	2.1609	3.8285	3.0872	3.7889		2.0545	1.7527	3.5177	2.5080	2.5137	3.0753	4.3762	3.6988	4.6729
H10	2.7142	2.1492	2.7789	1.0932	3.8285	2.1609	3.7889	3.0872	2.0545		3.5177	1.7527	4.3762	3.6988	4.6729	2.5080	2.5137	3.0753
H11	2.1287	3.2405	1.0979	3.9154	2.1540	4.7308	2.5247	4.1033	1.7527	3.5177		4.7902	2.4805	3.0686	2.5237	5.4977	4.3141	5.3911
H12	3.2405	2.1287	3.9154	1.0979	4.7308	2.1540	4.1033	2.5247	3.5177	1.7527	4.7902		5.4977	4.3141	5.3911	2.4805	3.0686	2.5237
H13	3.4676	4.5331	2.1814	5.0099	1.0930	6.2513	3.8199	5.4400	2.5080	4.3762	2.4805	5.4977		1.7710	1.7678	6.8293	6.1511	6.9886
H14	2.8020	3.5908	2.1760	4.1068	1.0926	5.5571	3.2048	4.3796	2.5137	3.6988	3.0686	4.3141	1.7710		1.7653	6.1511	5.7476	6.1543
H15	2.7639	3.9826	2.1796	4.9375	1.0939	6.2037	2.6313	4.6256	3.0753	4.6729	2.5237	5.3911	1.7678	1.7653		6.9886	6.1543	6.6998
H16	4.5331	3.4676	5.0099	2.1814	6.2513	1.0930	5.4400	3.8199	4.3762	2.5080	5.4977	2.4805	6.8293	6.1511	6.9886		1.7710	1.7678
H17	3.5908	2.8020	4.1068	2.1760	5.5571	1.0926	4.3796	3.2048	3.6988	2.5137	4.3141	3.0686	6.1511	5.7476	6.1543	1.7710		1.7653
H18	3.9826	2.7639	4.9375	2.1796	6.2037	1.0939	4.6256	2.6313	4.6729	3.0753	5.3911	2.5237	6.9886	6.1543	6.6998	1.7678	1.7653

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	127.870	C1	C2	H8	117.697
C1	C3	C5	112.170	C1	C3	H9	110.931
C1	C3	H11	109.026	C2	C1	C3	127.870
C2	C1	H7	117.697	C2	C4	C6	112.170
C2	C4	H10	110.931	C2	C4	H12	109.026
C3	C1	H7	114.424	C3	C5	H13	111.176
C3	C5	H14	110.762	C3	C5	H15	110.974
C4	C2	H8	114.424	C4	C6	H16	111.176
C4	C6	H17	110.762	C4	C6	H18	110.974
C5	C3	H9	109.538	C5	C3	H11	108.729
C6	C4	H10	109.538	C6	C4	H12	108.729
H9	C3	H11	106.247	H10	C4	H12	106.247
H13	C5	H14	108.244	H13	C5	H15	107.871
H14	C5	H15	107.677	H16	C6	H17	108.244
H16	C6	H18	107.871	H17	C6	H18	107.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.112
2	C	-0.112
3	C	-0.353
4	C	-0.353
5	C	-0.457
6	C	-0.457
7	H	0.135
8	H	0.135
9	H	0.157
10	H	0.157
11	H	0.162
12	H	0.162
13	H	0.152
14	H	0.161
15	H	0.153
16	H	0.152
17	H	0.161
18	H	0.153

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	-0.208	0.208
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.009	0.333	0.000
y	0.333	-37.943	0.000
z	0.000	0.000	-38.662

Traceless
	x	y	z
x	-2.707	0.333	0.000
y	0.333	1.893	0.000
z	0.000	0.000	0.813

Polar
3z²-r²	1.627
x²-y²	-3.067
xy	0.333
xz	0.000
yz	0.000

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

	x	y	z
x	7.326	-0.797	0.000
y	-0.797	12.548	0.000
z	0.000	0.000	8.536

<r²> (average value of r²) Å²

<r²>	257.496
(<r²>)^1/2	16.047

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

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

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