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	-235.808723
Energy at 298.15K	-235.821004
HF Energy	-235.808723
Nuclear repulsion energy	230.246206

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	3186	3031	55.73
2	A	3168	3015	9.39
3	A	3156	3003	11.54
4	A	3150	2997	33.79
5	A	3144	2991	50.84
6	A	3117	2966	21.60
7	A	3117	2966	17.79
8	A	3098	2948	5.54
9	A	3064	2916	43.77
10	A	3062	2914	18.77
11	A	3059	2911	28.47
12	A	3042	2894	21.17
13	A	1770	1685	1.98
14	A	1524	1450	5.56
15	A	1516	1442	7.48
16	A	1510	1437	5.17
17	A	1507	1434	0.75
18	A	1497	1425	5.58
19	A	1494	1422	0.31
20	A	1452	1382	9.95
21	A	1429	1359	2.95
22	A	1417	1348	3.14
23	A	1391	1323	0.29
24	A	1334	1270	0.03
25	A	1309	1246	1.49
26	A	1299	1236	3.31
27	A	1263	1202	0.16
28	A	1181	1124	0.87
29	A	1126	1071	1.07
30	A	1077	1025	2.43
31	A	1072	1020	0.96
32	A	1067	1015	0.58
33	A	1022	972	2.74
34	A	1016	967	5.13
35	A	934	889	3.85
36	A	911	867	7.27
37	A	879	837	3.98
38	A	753	716	2.38
39	A	725	690	30.41
40	A	573	545	8.34
41	A	474	451	0.92
42	A	367	349	0.03
43	A	288	274	0.04
44	A	248	236	0.01
45	A	201	191	0.04
46	A	137	131	0.34
47	A	94	90	0.01
48	A	55	52	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36637.4 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 34860.5 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 mPW1PW91/6-31G**

A	B	C
0.28598	0.04958	0.04570

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	2.487	0.937	-0.080
C2	1.995	-0.475	-0.136
C3	0.767	-0.925	0.138
C4	-0.436	-0.133	0.551
C5	-1.591	-0.252	-0.451
C6	-2.838	0.504	-0.009
H7	1.709	1.648	0.203
H8	3.307	1.035	0.639
H9	2.887	1.248	-1.052
H10	2.741	-1.210	-0.432
H11	0.596	-1.997	0.040
H12	-0.184	0.922	0.689
H13	-0.785	-0.494	1.528
H14	-1.254	0.119	-1.425
H15	-1.833	-1.311	-0.597
H16	-3.645	0.405	-0.740
H17	-3.210	0.128	0.949
H18	-2.632	1.571	0.115

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4962	2.5442	3.1760	4.2634	5.3431	1.0908	1.0956	1.0955	2.1905	3.4925	2.7796	3.9168	4.0589	4.8972	6.1902	5.8455	5.1612
C2	1.4962		1.3357	2.5485	3.6061	4.9324	2.1682	2.1455	2.1450	1.0888	2.0745	2.7165	3.2397	3.5457	3.9451	5.7398	5.3507	5.0646
C3	2.5442	1.3357		1.4984	2.5224	3.8813	2.7410	3.2474	3.2602	2.0739	1.0897	2.1502	2.1280	2.7612	2.7300	4.6917	4.1939	4.2175
C4	3.1760	2.5485	1.4984		1.5329	2.5475	2.8100	3.9225	3.9388	3.4953	2.1907	1.0943	1.0990	2.1535	2.1578	3.5005	2.8149	2.8138
C5	4.2634	3.6061	2.5224	1.5329		1.5236	3.8633	5.1802	4.7598	4.4366	2.8409	2.1578	2.1504	1.0956	1.0966	2.1761	2.1741	2.1738
C6	5.3431	4.9324	3.8813	2.5475	1.5236		4.6940	6.2024	5.8663	5.8518	4.2487	2.7761	2.7520	2.1591	2.1562	1.0931	1.0944	1.0943
H7	1.0908	2.1682	2.7410	2.8100	3.8633	4.6940		1.7661	1.7666	3.1040	3.8145	2.0851	3.5449	3.7110	4.6844	5.5770	5.2026	4.3425
H8	1.0956	2.1455	3.2474	3.9225	5.1802	6.2024	1.7661		1.7554	2.5511	4.1113	3.4936	4.4584	5.0901	5.7842	7.1158	6.5876	5.9861
H9	1.0955	2.1450	3.2602	3.9388	4.7598	5.8663	1.7666	1.7554		2.5388	4.1188	3.5450	4.8137	4.3082	5.3877	6.5932	6.5137	5.6495
H10	2.1905	1.0888	2.0739	3.4953	4.4366	5.8518	3.1040	2.5511	2.5388		2.3327	3.7895	4.0973	4.3264	4.5782	6.5945	6.2542	6.0745
H11	3.4925	2.0745	1.0897	2.1907	2.8409	4.2487	3.8145	4.1113	4.1188	2.3327		3.0909	2.5263	3.1703	2.6036	4.9364	4.4534	4.8122
H12	2.7796	2.7165	2.1502	1.0943	2.1578	2.7761	2.0851	3.4936	3.5450	3.7895	3.0909		1.7525	2.5023	3.0598	3.7800	3.1393	2.5965
H13	3.9168	3.2397	2.1280	1.0990	2.1504	2.7520	3.5449	4.4584	4.8137	4.0973	2.5263	1.7525		3.0528	2.5068	3.7592	2.5697	3.1102
H14	4.0589	3.5457	2.7612	2.1535	1.0956	2.1591	3.7110	5.0901	4.3082	4.3264	3.1703	2.5023	3.0528		1.7509	2.5035	3.0763	2.5250
H15	4.8972	3.9451	2.7300	2.1578	1.0966	2.1562	4.6844	5.7842	5.3877	4.5782	2.6036	3.0598	2.5068	1.7509		2.4997	2.5218	3.0743
H16	6.1902	5.7398	4.6917	3.5005	2.1761	1.0931	5.5770	7.1158	6.5932	6.5945	4.9364	3.7800	3.7592	2.5035	2.4997		1.7660	1.7654
H17	5.8455	5.3507	4.1939	2.8149	2.1741	1.0944	5.2026	6.5876	6.5137	6.2542	4.4534	3.1393	2.5697	3.0763	2.5218	1.7660		1.7646
H18	5.1612	5.0646	4.2175	2.8138	2.1738	1.0943	4.3425	5.9861	5.6495	6.0745	4.8122	2.5965	3.1102	2.5250	3.0743	1.7654	1.7646

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	127.811	C1	C2	H10	114.950
C2	C1	H7	112.950	C2	C1	H8	110.800
C2	C1	H9	110.771	C2	C3	C4	128.022
C2	C3	H11	117.233	C3	C2	H10	117.239
C3	C4	C5	112.624	C3	C4	H12	111.099
C3	C4	H13	109.056	C4	C3	H11	114.737
C4	C5	C6	112.909	C4	C5	H14	108.884
C4	C5	H15	109.159	C5	C4	H12	109.295
C5	C4	H13	108.450	C5	C6	H16	111.467
C5	C6	H17	111.225	C5	C6	H18	111.207
C6	C5	H14	109.964	C6	C5	H15	109.676
H7	C1	H8	107.752	H7	C1	H9	107.811
H8	C1	H9	106.479	H12	C4	H13	106.071
H14	C5	H16	93.988	H16	C6	H17	107.666
H16	C6	H18	107.622	H17	C6	H18	107.459

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.431
2	C	-0.110
3	C	-0.096
4	C	-0.273
5	C	-0.242
6	C	-0.397
7	H	0.134
8	H	0.143
9	H	0.143
10	H	0.114
11	H	0.111
12	H	0.123
13	H	0.132
14	H	0.133
15	H	0.126
16	H	0.131
17	H	0.130
18	H	0.130

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

	x	y	z	Total
	-0.037	0.190	-0.025	0.195
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.097	0.754	-0.603
y	0.754	-38.452	0.066
z	-0.603	0.066	-40.368

Traceless
	x	y	z
x	1.313	0.754	-0.603
y	0.754	0.781	0.066
z	-0.603	0.066	-2.094

Polar
3z²-r²	-4.188
x²-y²	0.355
xy	0.754
xz	-0.603
yz	0.066

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

	x	y	z
x	12.757	0.677	-0.661
y	0.677	8.998	0.027
z	-0.661	0.027	7.415

<r²> (average value of r²) Å²

<r²>	261.416
(<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)