CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31+G**

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 mPW1PW91/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-235.814782
Energy at 298.15K	-235.827041
HF Energy	-235.814782
Nuclear repulsion energy	230.095470

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3031	53.45
2	A	3165	3012	10.04
3	A	3155	3003	11.52
4	A	3143	2991	36.16
5	A	3137	2986	55.25
6	A	3114	2964	16.52
7	A	3113	2963	15.55
8	A	3093	2944	5.94
9	A	3058	2911	53.10
10	A	3058	2911	16.03
11	A	3057	2909	33.30
12	A	3039	2893	19.27
13	A	1754	1670	4.54
14	A	1514	1441	9.41
15	A	1507	1435	9.89
16	A	1502	1430	7.60
17	A	1499	1427	0.65
18	A	1490	1418	6.77
19	A	1488	1416	1.26
20	A	1446	1376	11.92
21	A	1421	1352	4.77
22	A	1411	1343	2.86
23	A	1384	1317	0.12
24	A	1329	1265	0.03
25	A	1306	1243	1.34
26	A	1295	1232	1.99
27	A	1258	1197	0.16
28	A	1177	1120	0.57
29	A	1122	1068	1.22
30	A	1074	1023	3.11
31	A	1068	1017	1.22
32	A	1063	1012	2.06
33	A	1018	969	4.46
34	A	1012	964	3.66
35	A	931	886	4.68
36	A	908	864	7.55
37	A	877	835	4.75
38	A	751	715	2.66
39	A	721	686	40.81
40	A	572	545	7.71
41	A	474	451	1.08
42	A	367	349	0.00
43	A	286	273	0.04
44	A	246	234	0.00
45	A	200	191	0.05
46	A	133	126	0.47
47	A	93	88	0.02
48	A	54	51	0.19

Unscaled Zero Point Vibrational Energy (zpe) 36532.6 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 34771.8 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 mPW1PW91/6-31+G**

A	B	C
0.28561	0.04950	0.04564

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.489	0.938	-0.079
C2	1.997	-0.474	-0.136
C3	0.767	-0.927	0.138
C4	-0.437	-0.135	0.550
C5	-1.591	-0.249	-0.453
C6	-2.840	0.503	-0.007
H7	1.711	1.649	0.203
H8	3.308	1.035	0.642
H9	2.890	1.248	-1.051
H10	2.743	-1.211	-0.432
H11	0.599	-1.999	0.039
H12	-0.185	0.920	0.694
H13	-0.787	-0.501	1.526
H14	-1.255	0.129	-1.425
H15	-1.833	-1.308	-0.605
H16	-3.646	0.408	-0.740
H17	-3.214	0.121	0.948
H18	-2.635	1.570	0.123

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4972	2.5476	3.1798	4.2657	5.3475	1.0911	1.0957	1.0956	2.1927	3.4950	2.7834	3.9221	4.0597	4.8988	6.1934	5.8518	5.1666
C2	1.4972		1.3384	2.5514	3.6091	4.9366	2.1695	2.1455	2.1450	1.0891	2.0758	2.7188	3.2423	3.5496	3.9472	5.7436	5.3552	5.0696
C3	2.5476	1.3384		1.4989	2.5239	3.8832	2.7443	3.2497	3.2630	2.0754	1.0900	2.1507	2.1270	2.7650	2.7306	4.6937	4.1953	4.2202
C4	3.1798	2.5514	1.4989		1.5333	2.5484	2.8142	3.9251	3.9428	3.4973	2.1928	1.0945	1.0991	2.1543	2.1581	3.5014	2.8166	2.8148
C5	4.2657	3.6091	2.5239	1.5333		1.5245	3.8647	5.1818	4.7620	4.4394	2.8464	2.1582	2.1505	1.0960	1.0969	2.1765	2.1752	2.1749
C6	5.3475	4.9366	3.8832	2.5484	1.5245		4.6980	6.2056	5.8719	5.8555	4.2534	2.7779	2.7521	2.1596	2.1569	1.0935	1.0948	1.0947
H7	1.0911	2.1695	2.7443	2.8142	3.8647	4.6980		1.7667	1.7673	3.1061	3.8177	2.0897	3.5519	3.7090	4.6855	5.5793	5.2099	4.3472
H8	1.0957	2.1455	3.2497	3.9251	5.1818	6.2056	1.7667		1.7564	2.5528	4.1123	3.4954	4.4627	5.0905	5.7856	7.1181	6.5928	5.9897
H9	1.0956	2.1450	3.2630	3.9428	4.7620	5.8719	1.7673	1.7564		2.5397	4.1204	3.5504	4.8187	4.3092	5.3881	6.5971	6.5207	5.6573
H10	2.1927	1.0891	2.0754	3.4973	4.4394	5.8555	3.1061	2.5528	2.5397		2.3320	3.7917	4.0982	4.3315	4.5796	6.5980	6.2573	6.0795
H11	3.4950	2.0758	1.0900	2.1928	2.8464	4.2534	3.8177	4.1123	4.1204	2.3320		3.0926	2.5251	3.1794	2.6087	4.9420	4.4560	4.8173
H12	2.7834	2.7188	2.1507	1.0945	2.1582	2.7779	2.0897	3.4954	3.5504	3.7917	3.0926		1.7536	2.5018	3.0602	3.7814	3.1428	2.5984
H13	3.9221	3.2423	2.1270	1.0991	2.1505	2.7521	3.5519	4.4627	4.8187	4.0982	2.5251	1.7536		3.0535	2.5069	3.7598	2.5705	3.1103
H14	4.0597	3.5496	2.7650	2.1543	1.0960	2.1596	3.7090	5.0905	4.3092	4.3315	3.1794	2.5018	3.0535		1.7523	2.5031	3.0773	2.5255
H15	4.8988	3.9472	2.7306	2.1581	1.0969	2.1569	4.6855	5.7856	5.3881	4.5796	2.6087	3.0602	2.5069	1.7523		2.5003	2.5221	3.0754
H16	6.1934	5.7436	4.6937	3.5014	2.1765	1.0935	5.5793	7.1181	6.5971	6.5980	4.9420	3.7814	3.7598	2.5031	2.5003		1.7666	1.7660
H17	5.8518	5.3552	4.1953	2.8166	2.1752	1.0948	5.2099	6.5928	6.5207	6.2573	4.4560	3.1428	2.5705	3.0773	2.5221	1.7666		1.7658
H18	5.1666	5.0696	4.2202	2.8148	2.1749	1.0947	4.3472	5.9897	5.6573	6.0795	4.8173	2.5984	3.1103	2.5255	3.0754	1.7660	1.7658

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	127.820	C1	C2	H10	115.040
C2	C1	H7	112.970	C2	C1	H8	110.722
C2	C1	H9	110.694	C2	C3	C4	128.022
C2	C3	H11	117.113	C3	C2	H10	117.139
C3	C4	C5	112.681	C3	C4	H12	111.099
C3	C4	H13	108.943	C4	C3	H11	114.858
C4	C5	C6	112.901	C4	C5	H14	108.897
C4	C5	H15	109.147	C5	C4	H12	109.292
C5	C4	H13	108.433	C5	C6	H16	111.417
C5	C6	H17	111.233	C5	C6	H18	111.210
C6	C5	H14	109.920	C6	C5	H15	109.655
H7	C1	H8	107.782	H7	C1	H9	107.848
H8	C1	H9	106.556	H12	C4	H13	106.148
H14	C5	H16	93.931	H16	C6	H17	107.664
H16	C6	H18	107.619	H17	C6	H18	107.505

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.716
2	C	-0.085
3	C	0.055
4	C	-0.300
5	C	-0.254
6	C	-0.638
7	H	0.157
8	H	0.176
9	H	0.175
10	H	0.150
11	H	0.140
12	H	0.143
13	H	0.168
14	H	0.170
15	H	0.162
16	H	0.168
17	H	0.164
18	H	0.164

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

	x	y	z	Total
	-0.063	0.249	-0.025	0.259
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.903	0.953	-0.631
y	0.953	-39.320	0.012
z	-0.631	0.012	-41.435

Traceless
	x	y	z
x	1.474	0.953	-0.631
y	0.953	0.849	0.012
z	-0.631	0.012	-2.323

Polar
3z²-r²	-4.647
x²-y²	0.417
xy	0.953
xz	-0.631
yz	0.012

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

	x	y	z
x	13.834	0.626	-0.525
y	0.626	9.876	0.012
z	-0.525	0.012	8.814

<r²> (average value of r²) Å²

<r²>	262.328
(<r²>)^1/2	16.197

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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