CCCBDB calculation results Page

using model chemistry: B3PW91/cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at B3PW91/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3PW91/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-235.776325
Energy at 298.15K	-235.788591
HF Energy	-235.776325
Nuclear repulsion energy	229.466646

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3048	51.44
2	A	3143	3033	7.77
3	A	3128	3019	10.64
4	A	3123	3014	31.43
5	A	3116	3007	46.38
6	A	3091	2983	17.34
7	A	3089	2981	19.43
8	A	3067	2960	6.34
9	A	3036	2929	27.28
10	A	3032	2926	32.16
11	A	3032	2926	36.88
12	A	3013	2908	21.20
13	A	1750	1689	2.74
14	A	1479	1427	5.43
15	A	1468	1417	7.28
16	A	1464	1413	2.05
17	A	1461	1410	3.44
18	A	1453	1402	0.92
19	A	1450	1399	4.98
20	A	1423	1373	10.88
21	A	1396	1347	2.18
22	A	1382	1334	2.20
23	A	1364	1316	0.28
24	A	1312	1266	0.03
25	A	1287	1241	1.85
26	A	1275	1231	5.03
27	A	1240	1197	0.08
28	A	1163	1123	0.34
29	A	1111	1072	0.70
30	A	1072	1035	2.21
31	A	1055	1018	2.06
32	A	1046	1009	0.59
33	A	1010	975	6.25
34	A	1004	969	1.79
35	A	928	895	4.87
36	A	902	871	6.21
37	A	869	839	3.71
38	A	751	725	2.11
39	A	717	692	28.66
40	A	569	549	8.11
41	A	472	455	0.91
42	A	364	352	0.02
43	A	283	273	0.04
44	A	249	240	0.00
45	A	200	193	0.07
46	A	141	136	0.35
47	A	94	91	0.01
48	A	56	54	0.14

Unscaled Zero Point Vibrational Energy (zpe) 36143.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34878.7 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 B3PW91/cc-pVDZ

A	B	C
0.28465	0.04929	0.04542

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.494	0.938	-0.081
C2	2.001	-0.474	-0.135
C3	0.769	-0.927	0.138
C4	-0.437	-0.134	0.548
C5	-1.597	-0.253	-0.449
C6	-2.845	0.505	-0.009
H7	1.713	1.657	0.204
H8	3.322	1.037	0.643
H9	2.900	1.250	-1.059
H10	2.752	-1.218	-0.429
H11	0.600	-2.007	0.040
H12	-0.182	0.929	0.687
H13	-0.785	-0.495	1.535
H14	-1.262	0.114	-1.434
H15	-1.843	-1.321	-0.593
H16	-3.660	0.402	-0.743
H17	-3.220	0.134	0.959
H18	-2.639	1.582	0.109

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4974	2.5502	3.1836	4.2772	5.3570	1.0989	1.1039	1.1038	2.1996	3.5040	2.7840	3.9265	4.0763	4.9167	6.2123	5.8635	5.1771
C2	1.4974		1.3408	2.5546	3.6189	4.9456	2.1773	2.1530	2.1528	1.0971	2.0839	2.7225	3.2481	3.5609	3.9625	5.7602	5.3693	5.0816
C3	2.5502	1.3408		1.5001	2.5292	3.8898	2.7517	3.2607	3.2728	2.0834	1.0978	2.1565	2.1331	2.7710	2.7403	4.7064	4.2085	4.2321
C4	3.1836	2.5546	1.5001		1.5342	2.5528	2.8190	3.9383	3.9533	3.5072	2.2005	1.1022	1.1071	2.1612	2.1649	3.5126	2.8263	2.8262
C5	4.2772	3.6189	2.5292	1.5342		1.5245	3.8770	5.2016	4.7806	4.4554	2.8538	2.1660	2.1568	1.1042	1.1050	2.1835	2.1831	2.1827
C6	5.3570	4.9456	3.8898	2.5528	1.5245		4.7058	6.2240	5.8869	5.8714	4.2639	2.7850	2.7617	2.1659	2.1631	1.1013	1.1028	1.1027
H7	1.0989	2.1773	2.7517	2.8190	3.8770	4.7058		1.7793	1.7799	3.1219	3.8329	2.0864	3.5558	3.7297	4.7057	5.5977	5.2177	4.3539
H8	1.1039	2.1530	3.2607	3.9383	5.2016	6.2240	1.7793		1.7661	2.5614	4.1282	3.5058	4.4736	5.1162	5.8105	7.1460	6.6118	6.0099
H9	1.1038	2.1528	3.2728	3.9533	4.7806	5.8869	1.7799	1.7661		2.5512	4.1357	3.5563	4.8321	4.3297	5.4143	6.6213	6.5398	5.6706
H10	2.1996	1.0971	2.0834	3.5072	4.4554	5.8714	3.1219	2.5614	2.5512		2.3399	3.8035	4.1098	4.3469	4.5990	6.6206	6.2790	6.0991
H11	3.5040	2.0839	1.0978	2.2005	2.8538	4.2639	3.8329	4.1282	4.1357	2.3399		3.1070	2.5370	3.1843	2.6151	4.9557	4.4748	4.8354
H12	2.7840	2.7225	2.1565	1.1022	2.1660	2.7850	2.0864	3.5058	3.5563	3.8035	3.1070		1.7641	2.5162	3.0758	3.7970	3.1524	2.6075
H13	3.9265	3.2481	2.1331	1.1071	2.1568	2.7617	3.5558	4.4736	4.8321	4.1098	2.5370	1.7641		3.0681	2.5152	3.7755	2.5802	3.1283
H14	4.0763	3.5609	2.7710	2.1612	1.1042	2.1659	3.7297	5.1162	4.3297	4.3469	3.1843	2.5162	3.0681		1.7620	2.5122	3.0930	2.5369
H15	4.9167	3.9625	2.7403	2.1649	1.1050	2.1631	4.7057	5.8105	5.4143	4.5990	2.6151	3.0758	2.5152	1.7620		2.5080	2.5346	3.0909
H16	6.2123	5.7602	4.7064	3.5126	2.1835	1.1013	5.5977	7.1460	6.6213	6.6206	4.9557	3.7970	3.7755	2.5122	2.5080		1.7782	1.7776
H17	5.8635	5.3693	4.2085	2.8263	2.1831	1.1028	5.2177	6.6118	6.5398	6.2790	4.4748	3.1524	2.5802	3.0930	2.5346	1.7782		1.7766
H18	5.1771	5.0816	4.2321	2.8262	2.1827	1.1027	4.3539	6.0099	5.6706	6.0991	4.8354	2.6075	3.1283	2.5369	3.0909	1.7776	1.7766

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	127.847	C1	C2	H10	115.073
C2	C1	H7	113.100	C2	C1	H8	110.810
C2	C1	H9	110.805	C2	C3	C4	128.021
C2	C3	H11	117.070	C3	C2	H10	117.079
C3	C4	C5	112.921	C3	C4	H12	111.010
C3	C4	H13	108.873	C4	C3	H11	114.902
C4	C5	C6	113.145	C4	C5	H14	108.902
C4	C5	H15	109.138	C5	C4	H12	109.391
C5	C4	H13	108.399	C5	C6	H16	111.499
C5	C6	H17	111.373	C5	C6	H18	111.351
C6	C5	H14	109.930	C6	C5	H15	109.662
H7	C1	H8	107.750	H7	C1	H9	107.817
H8	C1	H9	106.258	H12	C4	H13	105.975
H14	C5	H16	93.853	H16	C6	H17	107.565
H16	C6	H18	107.521	H17	C6	H18	107.315

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.041
2	C	-0.115
3	C	-0.069
4	C	-0.019
5	C	-0.107
6	C	-0.075
7	H	0.041
8	H	0.056
9	H	0.055
10	H	0.008
11	H	0.005
12	H	0.026
13	H	0.042
14	H	0.039
15	H	0.034
16	H	0.039
17	H	0.040
18	H	0.040

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

	x	y	z	Total
	-0.044	0.234	-0.016	0.239
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.487	0.859	-0.574
y	0.859	-38.964	0.019
z	-0.574	0.019	-40.746

Traceless
	x	y	z
x	1.369	0.859	-0.574
y	0.859	0.652	0.019
z	-0.574	0.019	-2.021

Polar
3z²-r²	-4.042
x²-y²	0.478
xy	0.859
xz	-0.574
yz	0.019

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

	x	y	z
x	13.446	0.665	-0.652
y	0.665	9.547	0.062
z	-0.652	0.062	7.872

<r²> (average value of r²) Å²

<r²>	263.202
(<r²>)^1/2	16.224

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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