CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-235.942266
Energy at 298.15K	-235.954603
HF Energy	-235.942266
Nuclear repulsion energy	230.677738

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3021	52.33
2	A	3092	2989	15.49
3	A	3089	2986	65.23
4	A	3068	2966	0.00
5	A	3025	2924	0.25
6	A	3003	2903	3.99
7	A	1721	1664	1.36
8	A	1511	1460	9.28
9	A	1499	1449	3.23
10	A	1492	1442	0.05
11	A	1411	1364	0.23
12	A	1351	1306	0.18
13	A	1307	1264	0.04
14	A	1280	1237	0.14
15	A	1092	1055	0.48
16	A	1076	1041	0.65
17	A	1025	991	0.16
18	A	1004	970	0.87
19	A	844	816	1.35
20	A	784	758	0.64
21	A	517	499	0.23
22	A	303	293	0.00
23	A	204	197	0.00
24	A	198	191	0.03
25	A	56	54	0.01
26	B	3102	2999	22.07
27	B	3091	2988	66.01
28	B	3085	2983	0.31
29	B	3057	2955	5.60
30	B	3024	2923	73.41
31	B	3002	2902	46.46
32	B	1507	1457	2.99
33	B	1499	1449	8.39
34	B	1484	1434	1.52
35	B	1447	1399	4.33
36	B	1409	1362	2.40
37	B	1335	1290	9.99
38	B	1291	1248	0.35
39	B	1182	1142	0.12
40	B	1097	1060	6.97
41	B	1029	994	3.62
42	B	910	879	7.93
43	B	815	787	5.82
44	B	756	731	30.99
45	B	570	551	5.37
46	B	361	349	0.99
47	B	233	226	0.02
48	B	49	47	0.10

Unscaled Zero Point Vibrational Energy (zpe) 36202.8 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 34997.2 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.29470	0.04979	0.04748

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.666	0.842
C2	-0.004	-0.666	0.842
C3	-0.004	1.596	-0.336
C4	0.004	-1.596	-0.336
C5	-1.243	2.501	-0.363
C6	1.243	-2.501	-0.363
H7	0.001	1.163	1.809
H8	-0.001	-1.163	1.809
H9	0.065	1.042	-1.272
H10	-0.065	-1.042	-1.272
H11	0.889	2.230	-0.289
H12	-0.889	-2.230	-0.289
H13	-1.199	3.203	-1.197
H14	-2.155	1.911	-0.464
H15	-1.326	3.082	0.557
H16	1.199	-3.203	-1.197
H17	2.155	-1.911	-0.464
H18	1.326	-3.082	0.557

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3321	1.5009	2.5506	2.5249	3.6084	1.0871	2.0688	2.1482	2.7189	2.1228	3.2341	3.4699	2.8137	2.7726	4.5339	3.6024	3.9849
C2	1.3321		2.5506	1.5009	3.6084	2.5249	2.0688	1.0871	2.7189	2.1482	3.2341	2.1228	4.5339	3.6024	3.9849	3.4699	2.8137	2.7726
C3	1.5009	2.5506		3.1928	1.5349	4.2832	2.1880	3.4947	1.0902	2.8005	1.0953	3.9273	2.1798	2.1782	2.1803	5.0221	4.1208	4.9452
C4	2.5506	1.5009	3.1928		4.2832	1.5349	3.4947	2.1880	2.8005	1.0902	3.9273	1.0953	5.0221	4.1208	4.9452	2.1798	2.1782	2.1803
C5	2.5249	3.6084	1.5349	4.2832		5.5863	2.8386	4.4369	2.1600	3.8433	2.1506	4.7447	1.0910	1.0908	1.0916	6.2607	5.5705	6.2148
C6	3.6084	2.5249	4.2832	1.5349	5.5863		4.4369	2.8386	3.8433	2.1600	4.7447	2.1506	6.2607	5.5705	6.2148	1.0910	1.0908	1.0916
H7	1.0871	2.0688	2.1880	3.4947	2.8386	4.4369		2.3258	3.0840	3.7894	2.5149	4.0866	3.8261	3.2213	2.6481	5.4343	4.3882	4.6198
H8	2.0688	1.0871	3.4947	2.1880	4.4369	2.8386	2.3258		3.7894	3.0840	4.0866	2.5149	5.4343	4.3882	4.6198	3.8261	3.2213	2.6481
H9	2.1482	2.7189	1.0902	2.8005	2.1600	3.8433	3.0840	3.7894		2.0886	1.7482	3.5471	2.5041	2.5172	3.0728	4.3947	3.7077	4.6850
H10	2.7189	2.1482	2.8005	1.0902	3.8433	2.1600	3.7894	3.0840	2.0886		3.5471	1.7482	4.3947	3.7077	4.6850	2.5041	2.5172	3.0728
H11	2.1228	3.2341	1.0953	3.9273	2.1506	4.7447	2.5149	4.0866	1.7482	3.5471		4.8005	2.4760	3.0656	2.5194	5.5168	4.3338	5.3965
H12	3.2341	2.1228	3.9273	1.0953	4.7447	2.1506	4.0866	2.5149	3.5471	1.7482	4.8005		5.5168	4.3338	5.3965	2.4760	3.0656	2.5194
H13	3.4699	4.5339	2.1798	5.0221	1.0910	6.2607	3.8261	5.4343	2.5041	4.3947	2.4760	5.5168		1.7667	1.7634	6.8398	6.1597	6.9969
H14	2.8137	3.6024	2.1782	4.1208	1.0908	5.5705	3.2213	4.3882	2.5172	3.7077	3.0656	4.3338	1.7667		1.7612	6.1597	5.7613	6.1723
H15	2.7726	3.9849	2.1803	4.9452	1.0916	6.2148	2.6481	4.6198	3.0728	4.6850	2.5194	5.3965	1.7634	1.7612		6.9969	6.1723	6.7108
H16	4.5339	3.4699	5.0221	2.1798	6.2607	1.0910	5.4343	3.8261	4.3947	2.5041	5.5168	2.4760	6.8398	6.1597	6.9969		1.7667	1.7634
H17	3.6024	2.8137	4.1208	2.1782	5.5705	1.0908	4.3882	3.2213	3.7077	2.5172	4.3338	3.0656	6.1597	5.7613	6.1723	1.7667		1.7612
H18	3.9849	2.7726	4.9452	2.1803	6.2148	1.0916	4.6198	2.6481	4.6850	3.0728	5.3965	2.5194	6.9969	6.1723	6.7108	1.7634	1.7612

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	128.303	C1	C2	H8	117.195
C1	C3	C5	112.544	C1	C3	H9	111.016
C1	C3	H11	108.696	C2	C1	C3	128.303
C2	C1	H7	117.195	C2	C4	C6	112.544
C2	C4	H10	111.016	C2	C4	H12	108.696
C3	C1	H7	114.496	C3	C5	H13	111.089
C3	C5	H14	110.980	C3	C5	H15	111.094
C4	C2	H8	114.496	C4	C6	H16	111.089
C4	C6	H17	110.980	C4	C6	H18	111.094
C5	C3	H9	109.569	C5	C3	H11	108.541
C6	C4	H10	109.569	C6	C4	H12	108.541
H9	C3	H11	106.244	H10	C4	H12	106.244
H13	C5	H14	108.142	H13	C5	H15	107.782
H14	C5	H15	107.604	H16	C6	H17	108.142
H16	C6	H18	107.782	H17	C6	H18	107.604

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.125
2	C	-0.125
3	C	-0.146
4	C	-0.146
5	C	-0.289
6	C	-0.289
7	H	0.100
8	H	0.100
9	H	0.086
10	H	0.086
11	H	0.094
12	H	0.094
13	H	0.094
14	H	0.096
15	H	0.090
16	H	0.094
17	H	0.096
18	H	0.090

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	-0.280	0.280
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.090	0.608	0.000
y	0.608	-39.061	0.000
z	0.000	0.000	-39.701

Traceless
	x	y	z
x	-2.709	0.608	0.000
y	0.608	1.835	0.000
z	0.000	0.000	0.875

Polar
3z²-r²	1.750
x²-y²	-3.029
xy	0.608
xz	0.000
yz	0.000

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

	x	y	z
x	9.265	-1.231	0.000
y	-1.231	14.324	0.000
z	0.000	0.000	9.867

<r²> (average value of r²) Å²

<r²>	258.907
(<r²>)^1/2	16.091

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/cc-pVTZ

States and conformations

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