CCCBDB calculation results Page

using model chemistry: B3PW91/6-311G**

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 B3PW91/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-235.826969
Energy at 298.15K	-235.839224
HF Energy	-235.826969
Nuclear repulsion energy	230.135324

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3030	56.47
2	A	3128	3012	11.13
3	A	3116	3002	12.13
4	A	3106	2991	38.60
5	A	3101	2986	59.82
6	A	3078	2964	14.23
7	A	3074	2960	20.82
8	A	3057	2944	7.38
9	A	3029	2918	45.24
10	A	3027	2915	18.11
11	A	3026	2914	32.08
12	A	3007	2896	20.14
13	A	1738	1674	2.67
14	A	1503	1447	8.67
15	A	1494	1439	8.73
16	A	1490	1435	5.91
17	A	1487	1432	1.29
18	A	1477	1423	6.76
19	A	1475	1420	0.91
20	A	1433	1380	10.83
21	A	1406	1354	3.83
22	A	1398	1346	3.30
23	A	1373	1322	0.12
24	A	1322	1273	0.01
25	A	1296	1249	1.27
26	A	1287	1239	1.76
27	A	1250	1204	0.14
28	A	1168	1125	0.57
29	A	1113	1072	0.94
30	A	1064	1025	3.89
31	A	1061	1021	0.46
32	A	1057	1018	1.17
33	A	1011	974	1.66
34	A	1005	968	6.99
35	A	923	889	4.41
36	A	901	868	7.44
37	A	872	839	4.43
38	A	748	720	2.38
39	A	717	691	36.00
40	A	570	549	7.81
41	A	473	455	1.05
42	A	364	351	0.01
43	A	285	275	0.04
44	A	242	233	0.01
45	A	200	192	0.03
46	A	136	131	0.34
47	A	92	88	0.01
48	A	55	53	0.14

Unscaled Zero Point Vibrational Energy (zpe) 36187.8 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 34852.5 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 B3PW91/6-311G**

A	B	C
0.28521	0.04955	0.04567

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.485	0.940	-0.079
C2	1.995	-0.473	-0.137
C3	0.770	-0.927	0.136
C4	-0.435	-0.139	0.552
C5	-1.591	-0.250	-0.452
C6	-2.840	0.505	-0.008
H7	1.707	1.650	0.206
H8	3.306	1.036	0.641
H9	2.886	1.252	-1.050
H10	2.743	-1.207	-0.435
H11	0.603	-1.999	0.037
H12	-0.184	0.916	0.699
H13	-0.784	-0.508	1.526
H14	-1.253	0.126	-1.424
H15	-1.834	-1.309	-0.604
H16	-3.646	0.408	-0.741
H17	-3.214	0.125	0.949
H18	-2.634	1.572	0.119

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4968	2.5443	3.1765	4.2629	5.3437	1.0912	1.0963	1.0961	2.1918	3.4924	2.7808	3.9198	4.0560	4.8980	6.1904	5.8482	5.1625
C2	1.4968		1.3347	2.5480	3.6070	4.9349	2.1699	2.1456	2.1454	1.0893	2.0732	2.7167	3.2394	3.5455	3.9472	5.7419	5.3547	5.0679
C3	2.5443	1.3347		1.4988	2.5258	3.8864	2.7430	3.2468	3.2605	2.0727	1.0901	2.1507	2.1269	2.7640	2.7343	4.6966	4.2001	4.2236
C4	3.1765	2.5480	1.4988		1.5345	2.5516	2.8125	3.9228	3.9406	3.4948	2.1921	1.0945	1.0994	2.1549	2.1589	3.5044	2.8194	2.8200
C5	4.2629	3.6070	2.5258	1.5345		1.5251	3.8629	5.1802	4.7599	4.4385	2.8484	2.1593	2.1516	1.0961	1.0970	2.1773	2.1762	2.1759
C6	5.3437	4.9349	3.8864	2.5516	1.5251		4.6944	6.2036	5.8679	5.8551	4.2576	2.7789	2.7578	2.1602	2.1575	1.0937	1.0950	1.0949
H7	1.0912	2.1699	2.7430	2.8125	3.8629	4.6944		1.7673	1.7678	3.1060	3.8168	2.0881	3.5513	3.7075	4.6853	5.5769	5.2053	4.3433
H8	1.0963	2.1456	3.2468	3.9228	5.1802	6.2036	1.7673		1.7562	2.5514	4.1098	3.4933	4.4614	5.0879	5.7857	7.1167	6.5908	5.9878
H9	1.0961	2.1454	3.2605	3.9406	4.7599	5.8679	1.7678	1.7562		2.5391	4.1187	3.5495	4.8174	4.3060	5.3883	6.5939	6.5171	5.6518
H10	2.1918	1.0893	2.0727	3.4948	4.4385	5.8551	3.1060	2.5514	2.5391		2.3298	3.7900	4.0957	4.3276	4.5812	6.5974	6.2588	6.0785
H11	3.4924	2.0732	1.0901	2.1921	2.8484	4.2576	3.8168	4.1098	4.1187	2.3298		3.0921	2.5234	3.1779	2.6129	4.9455	4.4628	4.8215
H12	2.7808	2.7167	2.1507	1.0945	2.1593	2.7789	2.0881	3.4933	3.5495	3.7900	3.0921		1.7534	2.5051	3.0611	3.7837	3.1410	2.6019
H13	3.9198	3.2394	2.1269	1.0994	2.1516	2.7578	3.5513	4.4614	4.8174	4.0957	2.5234	1.7534		3.0542	2.5061	3.7642	2.5763	3.1198
H14	4.0560	3.5455	2.7640	2.1549	1.0961	2.1602	3.7075	5.0879	4.3060	4.3276	3.1779	2.5051	3.0542		1.7517	2.5047	3.0782	2.5259
H15	4.8980	3.9472	2.7343	2.1589	1.0970	2.1575	4.6853	5.7857	5.3883	4.5812	2.6129	3.0611	2.5061	1.7517		2.5000	2.5243	3.0763
H16	6.1904	5.7419	4.6966	3.5044	2.1773	1.0937	5.5769	7.1167	6.5939	6.5974	4.9455	3.7837	3.7642	2.5047	2.5000		1.7667	1.7661
H17	5.8482	5.3547	4.2001	2.8194	2.1762	1.0950	5.2053	6.5908	6.5171	6.2588	4.4628	3.1410	2.5763	3.0782	2.5243	1.7667		1.7660
H18	5.1625	5.0679	4.2236	2.8200	2.1759	1.0949	4.3433	5.9878	5.6518	6.0785	4.8215	2.6019	3.1198	2.5259	3.0763	1.7661	1.7660

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	127.848	C1	C2	H10	114.973
C2	C1	H7	113.021	C2	C1	H8	110.721
C2	C1	H9	110.723	C2	C3	C4	128.032
C2	C3	H11	117.162	C3	C2	H10	117.177
C3	C4	C5	112.750	C3	C4	H12	111.100
C3	C4	H13	108.919	C4	C3	H11	114.800
C4	C5	C6	113.014	C4	C5	H14	108.856
C4	C5	H15	109.124	C5	C4	H12	109.297
C5	C4	H13	108.418	C5	C6	H16	111.423
C5	C6	H17	111.255	C5	C6	H18	111.240
C6	C5	H14	109.921	C6	C5	H15	109.660
H7	C1	H8	107.790	H7	C1	H9	107.845
H8	C1	H9	106.464	H12	C4	H13	106.105
H14	C5	H16	93.979	H16	C6	H17	107.643
H16	C6	H18	107.592	H17	C6	H18	107.491

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.314
2	C	-0.164
3	C	-0.131
4	C	-0.240
5	C	-0.269
6	C	-0.330
7	H	0.118
8	H	0.130
9	H	0.129
10	H	0.107
11	H	0.104
12	H	0.121
13	H	0.132
14	H	0.130
15	H	0.123
16	H	0.122
17	H	0.117
18	H	0.116

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

	x	y	z	Total
	-0.040	0.214	-0.023	0.219
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.770	0.839	-0.604
y	0.839	-39.074	0.032
z	-0.604	0.032	-41.085

Traceless
	x	y	z
x	1.309	0.839	-0.604
y	0.839	0.854	0.032
z	-0.604	0.032	-2.163

Polar
3z²-r²	-4.326
x²-y²	0.304
xy	0.839
xz	-0.604
yz	0.032

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

	x	y	z
x	13.627	0.663	-0.602
y	0.663	9.650	0.042
z	-0.602	0.042	8.193

<r²> (average value of r²) Å²

<r²>	262.053
(<r²>)^1/2	16.188

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

using model chemistry: B3PW91/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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