CCCBDB calculation results Page

using model chemistry: B1B95/6-31G*

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 B1B95/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-235.700052
Energy at 298.15K	-235.712273
HF Energy	-235.700052
Nuclear repulsion energy	230.486901

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	3188	3026	60.80
2	A	3172	3011	8.49
3	A	3158	2998	14.25
4	A	3154	2994	34.97
5	A	3148	2989	51.76
6	A	3123	2964	18.70
7	A	3120	2962	20.99
8	A	3103	2946	6.46
9	A	3072	2916	37.00
10	A	3069	2913	24.45
11	A	3066	2910	28.64
12	A	3047	2893	22.64
13	A	1778	1688	1.85
14	A	1537	1459	5.01
15	A	1528	1451	7.65
16	A	1522	1445	4.22
17	A	1520	1443	1.43
18	A	1512	1435	5.80
19	A	1506	1430	0.34
20	A	1460	1386	9.89
21	A	1438	1365	2.66
22	A	1425	1353	4.10
23	A	1397	1326	0.40
24	A	1338	1270	0.09
25	A	1310	1243	1.16
26	A	1303	1237	4.45
27	A	1266	1202	0.17
28	A	1185	1125	0.96
29	A	1129	1072	1.04
30	A	1082	1027	2.25
31	A	1072	1018	0.58
32	A	1070	1016	0.91
33	A	1023	971	4.11
34	A	1018	966	3.21
35	A	937	889	3.78
36	A	913	866	6.54
37	A	880	835	3.80
38	A	753	714	2.12
39	A	724	687	29.77
40	A	570	541	8.16
41	A	472	448	0.90
42	A	360	342	0.01
43	A	275	261	0.03
44	A	246	233	0.01
45	A	198	188	0.04
46	A	136	129	0.31
47	A	93	89	0.02
48	A	55	52	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36724.0 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 34862.1 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
0.28738	0.04965	0.04579

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.489	0.932	-0.082
C2	1.991	-0.476	-0.134
C3	0.764	-0.921	0.141
C4	-0.437	-0.128	0.549
C5	-1.590	-0.253	-0.450
C6	-2.834	0.503	-0.010
H7	1.717	1.647	0.205
H8	3.313	1.027	0.635
H9	2.887	1.241	-1.055
H10	2.735	-1.213	-0.429
H11	0.589	-1.992	0.044
H12	-0.188	0.928	0.682
H13	-0.787	-0.483	1.528
H14	-1.255	0.112	-1.426
H15	-1.832	-1.313	-0.589
H16	-3.644	0.400	-0.737
H17	-3.202	0.133	0.952
H18	-2.627	1.571	0.106

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4945	2.5423	3.1765	4.2642	5.3417	1.0906	1.0954	1.0953	2.1876	3.4901	2.7841	3.9158	4.0621	4.8962	6.1912	5.8395	5.1593
C2	1.4945		1.3341	2.5465	3.6015	4.9251	2.1666	2.1439	2.1437	1.0884	2.0731	2.7173	3.2378	3.5425	3.9396	5.7341	5.3401	5.0565
C3	2.5423	1.3341		1.4964	2.5170	3.8729	2.7398	3.2461	3.2573	2.0722	1.0893	2.1493	2.1269	2.7566	2.7245	4.6844	4.1831	4.2081
C4	3.1765	2.5465	1.4964		1.5304	2.5410	2.8124	3.9252	3.9367	3.4925	2.1869	1.0936	1.0985	2.1514	2.1551	3.4949	2.8059	2.8065
C5	4.2642	3.6015	2.5170	1.5304		1.5213	3.8694	5.1820	4.7580	4.4298	2.8310	2.1545	2.1469	1.0950	1.0961	2.1743	2.1709	2.1707
C6	5.3417	4.9251	3.8729	2.5410	1.5213		4.6975	6.2032	5.8623	5.8426	4.2365	2.7682	2.7439	2.1570	2.1542	1.0929	1.0942	1.0940
H7	1.0906	2.1666	2.7398	2.8124	3.8694	4.6975		1.7655	1.7661	3.1013	3.8130	2.0908	3.5439	3.7208	4.6885	5.5836	5.2003	4.3452
H8	1.0954	2.1439	3.2461	3.9252	5.1820	6.2032	1.7655		1.7552	2.5466	4.1089	3.5026	4.4601	5.0939	5.7828	7.1184	6.5836	5.9879
H9	1.0953	2.1437	3.2573	3.9367	4.7580	5.8623	1.7661	1.7552		2.5372	4.1158	3.5448	4.8107	4.3087	5.3854	6.5921	6.5058	5.6440
H10	2.1876	1.0884	2.0722	3.4925	4.4298	5.8426	3.1013	2.5466	2.5372		2.3313	3.7898	4.0951	4.3206	4.5700	6.5864	6.2421	6.0649
H11	3.4901	2.0731	1.0893	2.1869	2.8310	4.2365	3.8130	4.1089	4.1158	2.3313		3.0884	2.5244	3.1608	2.5925	4.9242	4.4397	4.7999
H12	2.7841	2.7173	2.1493	1.0936	2.1545	2.7682	2.0908	3.5026	3.5448	3.7898	3.0884		1.7517	2.4994	3.0564	3.7729	3.1288	2.5868
H13	3.9158	3.2378	2.1269	1.0985	2.1469	2.7439	3.5439	4.4601	4.8107	4.0951	2.5244	1.7517		3.0498	2.5026	3.7510	2.5577	3.1023
H14	4.0621	3.5425	2.7566	2.1514	1.0950	2.1570	3.7208	5.0939	4.3087	4.3206	3.1608	2.4994	3.0498		1.7508	2.5028	3.0735	2.5214
H15	4.8962	3.9396	2.7245	2.1551	1.0961	2.1542	4.6885	5.7828	5.3854	4.5700	2.5925	3.0564	2.5026	1.7508		2.4982	2.5190	3.0716
H16	6.1912	5.7341	4.6844	3.4949	2.1743	1.0929	5.5836	7.1184	6.5921	6.5864	4.9242	3.7729	3.7510	2.5028	2.4982		1.7661	1.7655
H17	5.8395	5.3401	4.1831	2.8059	2.1709	1.0942	5.2003	6.5836	6.5058	6.2421	4.4397	3.1288	2.5577	3.0735	2.5190	1.7661		1.7644
H18	5.1593	5.0565	4.2081	2.8065	2.1707	1.0940	4.3452	5.9879	5.6440	6.0649	4.7999	2.5868	3.1023	2.5214	3.0716	1.7655	1.7644

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	127.903	C1	C2	H10	114.853
C2	C1	H7	112.948	C2	C1	H8	110.799
C2	C1	H9	110.792	C2	C3	C4	128.140
C2	C3	H11	117.258	C3	C2	H10	117.244
C3	C4	C5	112.516	C3	C4	H12	111.217
C3	C4	H13	109.140	C4	C3	H11	114.593
C4	C5	C6	112.747	C4	C5	H14	108.931
C4	C5	H15	109.156	C5	C4	H12	109.253
C5	C4	H13	108.386	C5	C6	H16	111.506
C5	C6	H17	111.154	C5	C6	H18	111.143
C6	C5	H14	109.998	C6	C5	H15	109.709
H7	C1	H8	107.735	H7	C1	H9	107.799
H8	C1	H9	106.489	H12	C4	H13	106.087
H14	C5	H16	94.063	H16	C6	H17	107.708
H16	C6	H18	107.664	H17	C6	H18	107.476

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.534
2	C	-0.130
3	C	-0.119
4	C	-0.342
5	C	-0.298
6	C	-0.490
7	H	0.170
8	H	0.173
9	H	0.172
10	H	0.143
11	H	0.140
12	H	0.157
13	H	0.161
14	H	0.162
15	H	0.154
16	H	0.163
17	H	0.159
18	H	0.159

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

	x	y	z	Total
	-0.033	0.172	-0.029	0.178
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.217	0.734	-0.588
y	0.734	-38.518	0.040
z	-0.588	0.040	-40.383

Traceless
	x	y	z
x	1.233	0.734	-0.588
y	0.734	0.782	0.040
z	-0.588	0.040	-2.016

Polar
3z²-r²	-4.031
x²-y²	0.301
xy	0.734
xz	-0.588
yz	0.040

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

	x	y	z
x	12.594	0.665	-0.663
y	0.665	8.877	0.027
z	-0.663	0.027	7.299

<r²> (average value of r²) Å²

<r²>	261.035
(<r²>)^1/2	16.157

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

using model chemistry: B1B95/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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