CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G*

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 mPW1PW91/6-31G*

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

Geometric Data calculated at mPW1PW91/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-235.792505
Energy at 298.15K	-235.804787
HF Energy	-235.792505
Nuclear repulsion energy	230.177382

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3023	60.16
2	A	3170	3006	9.53
3	A	3158	2995	13.62
4	A	3150	2988	35.93
5	A	3145	2982	53.72
6	A	3119	2958	19.04
7	A	3117	2956	20.91
8	A	3099	2939	6.60
9	A	3069	2910	37.27
10	A	3065	2907	24.86
11	A	3063	2905	29.98
12	A	3044	2887	22.24
13	A	1774	1683	1.83
14	A	1541	1462	6.12
15	A	1533	1454	7.94
16	A	1529	1450	5.72
17	A	1524	1446	0.31
18	A	1516	1437	5.97
19	A	1512	1434	0.41
20	A	1465	1389	9.55
21	A	1444	1369	2.96
22	A	1434	1360	3.70
23	A	1403	1330	0.33
24	A	1345	1275	0.03
25	A	1320	1251	2.20
26	A	1310	1242	2.91
27	A	1273	1207	0.18
28	A	1189	1128	1.05
29	A	1133	1074	1.15
30	A	1081	1026	2.88
31	A	1079	1023	0.22
32	A	1076	1020	0.58
33	A	1025	972	4.82
34	A	1020	967	3.00
35	A	938	889	3.68
36	A	915	868	7.01
37	A	885	839	4.02
38	A	757	718	2.26
39	A	727	689	31.77
40	A	574	544	8.27
41	A	475	450	0.97
42	A	367	348	0.02
43	A	290	275	0.04
44	A	249	236	0.00
45	A	202	191	0.03
46	A	138	131	0.33
47	A	94	89	0.01
48	A	55	53	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36788.4 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 34886.4 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 mPW1PW91/6-31G*

A	B	C
0.28504	0.04961	0.04573

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.486	0.939	-0.078
C2	1.994	-0.474	-0.138
C3	0.767	-0.927	0.137
C4	-0.437	-0.139	0.554
C5	-1.589	-0.248	-0.453
C6	-2.837	0.505	-0.009
H7	1.709	1.648	0.213
H8	3.311	1.034	0.638
H9	2.880	1.254	-1.052
H10	2.741	-1.207	-0.439
H11	0.596	-1.999	0.036
H12	-0.187	0.917	0.703
H13	-0.790	-0.509	1.528
H14	-1.248	0.131	-1.424
H15	-1.832	-1.307	-0.609
H16	-3.642	0.412	-0.744
H17	-3.212	0.121	0.946
H18	-2.629	1.572	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		1.4969	2.5457	3.1791	4.2603	5.3410	1.0918	1.0967	1.0966	2.1903	3.4947	2.7843	3.9252	4.0507	4.8958	6.1866	5.8469	5.1583
C2	1.4969		1.3360	2.5497	3.6030	4.9304	2.1696	2.1468	2.1464	1.0894	2.0758	2.7189	3.2442	3.5398	3.9436	5.7370	5.3507	5.0622
C3	2.5457	1.3360		1.4989	2.5217	3.8810	2.7431	3.2502	3.2613	2.0752	1.0902	2.1515	2.1294	2.7604	2.7309	4.6918	4.1941	4.2170
C4	3.1791	2.5497	1.4989		1.5333	2.5473	2.8138	3.9283	3.9404	3.4972	2.1903	1.0950	1.0998	2.1546	2.1591	3.5012	2.8144	2.8137
C5	4.2603	3.6030	2.5217	1.5333		1.5241	3.8620	5.1806	4.7527	4.4346	2.8419	2.1584	2.1513	1.0964	1.0974	2.1767	2.1750	2.1747
C6	5.3410	4.9304	3.8810	2.5473	1.5241		4.6929	6.2044	5.8599	5.8506	4.2494	2.7751	2.7528	2.1599	2.1569	1.0942	1.0954	1.0953
H7	1.0918	2.1696	2.7431	2.8138	3.8620	4.6929		1.7677	1.7682	3.1050	3.8173	2.0901	3.5536	3.7052	4.6849	5.5750	5.2046	4.3401
H8	1.0967	2.1468	3.2502	3.9283	5.1806	6.2044	1.7677		1.7574	2.5499	4.1143	3.5000	4.4710	5.0846	5.7864	7.1163	6.5938	5.9869
H9	1.0966	2.1464	3.2613	3.9404	4.7527	5.8599	1.7682	1.7574		2.5398	4.1209	3.5493	4.8202	4.2951	5.3818	6.5840	6.5111	5.6427
H10	2.1903	1.0894	2.0752	3.4972	4.4346	5.8506	3.1050	2.5499	2.5398		2.3353	3.7926	4.1019	4.3217	4.5775	6.5924	6.2550	6.0730
H11	3.4947	2.0758	1.0902	2.1903	2.8419	4.2494	3.8173	4.1143	4.1209	2.3353		3.0917	2.5238	3.1731	2.6058	4.9379	4.4531	4.8129
H12	2.7843	2.7189	2.1515	1.0950	2.1584	2.7751	2.0901	3.5000	3.5493	3.7926	3.0917		1.7542	2.5035	3.0615	3.7802	3.1379	2.5948
H13	3.9252	3.2442	2.1294	1.0998	2.1513	2.7528	3.5536	4.4710	4.8202	4.1019	2.5238	1.7542		3.0546	2.5074	3.7606	2.5693	3.1121
H14	4.0507	3.5398	2.7604	2.1546	1.0964	2.1599	3.7052	5.0846	4.2951	4.3217	3.1731	2.5035	3.0546		1.7529	2.5042	3.0779	2.5253
H15	4.8958	3.9436	2.7309	2.1591	1.0974	2.1569	4.6849	5.7864	5.3818	4.5775	2.6058	3.0615	2.5074	1.7529		2.4999	2.5226	3.0758
H16	6.1866	5.7370	4.6918	3.5012	2.1767	1.0942	5.5750	7.1163	6.5840	6.5924	4.9379	3.7802	3.7606	2.5042	2.4999		1.7680	1.7674
H17	5.8469	5.3507	4.1941	2.8144	2.1750	1.0954	5.2046	6.5938	6.5111	6.2550	4.4531	3.1379	2.5693	3.0779	2.5226	1.7680		1.7667
H18	5.1583	5.0622	4.2170	2.8137	2.1747	1.0953	4.3401	5.9869	5.6427	6.0730	4.8129	2.5948	3.1121	2.5253	3.0758	1.7674	1.7667

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	127.868	C1	C2	H10	114.839
C2	C1	H7	112.948	C2	C1	H8	110.791
C2	C1	H9	110.769	C2	C3	C4	128.071
C2	C3	H11	117.284	C3	C2	H10	117.292
C3	C4	C5	112.537	C3	C4	H12	111.126
C3	C4	H13	109.090	C4	C3	H11	114.636
C4	C5	C6	112.848	C4	C5	H14	108.902
C4	C5	H15	109.191	C5	C4	H12	109.277
C5	C4	H13	108.459	C5	C6	H16	111.415
C5	C6	H17	111.207	C5	C6	H18	111.185
C6	C5	H14	109.946	C6	C5	H15	109.651
H7	C1	H8	107.748	H7	C1	H9	107.802
H8	C1	H9	106.506	H12	C4	H13	106.115
H14	C5	H16	93.977	H16	C6	H17	107.695
H16	C6	H18	107.652	H17	C6	H18	107.498

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.565
2	C	-0.138
3	C	-0.128
4	C	-0.362
5	C	-0.314
6	C	-0.519
7	H	0.179
8	H	0.182
9	H	0.181
10	H	0.154
11	H	0.151
12	H	0.166
13	H	0.170
14	H	0.171
15	H	0.163
16	H	0.172
17	H	0.168
18	H	0.168

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

	x	y	z	Total
	-0.034	0.171	-0.029	0.177
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.171	0.749	-0.616
y	0.749	-38.442	0.062
z	-0.616	0.062	-40.394

Traceless
	x	y	z
x	1.248	0.749	-0.616
y	0.749	0.841	0.062
z	-0.616	0.062	-2.088

Polar
3z²-r²	-4.176
x²-y²	0.271
xy	0.749
xz	-0.616
yz	0.062

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

	x	y	z
x	12.579	0.684	-0.667
y	0.684	8.874	0.026
z	-0.667	0.026	7.303

<r²> (average value of r²) Å²

<r²>	261.391
(<r²>)^1/2	16.168

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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