CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-235.584864
Energy at 298.15K	-235.597146
HF Energy	-235.584864
Nuclear repulsion energy	230.265018

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3035	54.39
2	A	3162	3018	9.56
3	A	3150	3006	11.72
4	A	3145	3001	32.73
5	A	3138	2995	49.61
6	A	3111	2969	21.28
7	A	3110	2968	18.81
8	A	3091	2950	5.54
9	A	3058	2918	42.08
10	A	3056	2916	18.98
11	A	3053	2914	28.06
12	A	3034	2895	21.33
13	A	1769	1688	1.97
14	A	1518	1449	5.44
15	A	1509	1440	7.54
16	A	1504	1435	5.07
17	A	1501	1432	0.85
18	A	1491	1423	5.57
19	A	1488	1420	0.25
20	A	1448	1381	10.13
21	A	1424	1359	3.19
22	A	1412	1347	2.97
23	A	1386	1323	0.30
24	A	1330	1269	0.04
25	A	1304	1244	1.48
26	A	1294	1235	3.27
27	A	1259	1201	0.18
28	A	1178	1125	0.94
29	A	1124	1073	1.04
30	A	1078	1029	2.00
31	A	1069	1020	1.43
32	A	1063	1015	0.57
33	A	1020	973	4.93
34	A	1014	968	2.79
35	A	935	892	4.01
36	A	910	868	7.24
37	A	877	837	3.91
38	A	752	717	2.31
39	A	722	689	29.98
40	A	573	547	8.42
41	A	474	452	0.93
42	A	367	351	0.03
43	A	289	276	0.04
44	A	249	238	0.01
45	A	201	192	0.04
46	A	139	133	0.34
47	A	96	91	0.01
48	A	55	53	0.13

Unscaled Zero Point Vibrational Energy (zpe) 36554.1 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 34883.6 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 HSEh1PBE/6-31G**

A	B	C
0.28674	0.04959	0.04570

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.487	0.935	-0.083
C2	1.995	-0.477	-0.133
C3	0.766	-0.923	0.141
C4	-0.434	-0.125	0.546
C5	-1.594	-0.259	-0.447
C6	-2.837	0.504	-0.010
H7	1.707	1.647	0.194
H8	3.306	1.038	0.639
H9	2.891	1.241	-1.056
H10	2.742	-1.215	-0.423
H11	0.591	-1.996	0.049
H12	-0.181	0.935	0.666
H13	-0.780	-0.468	1.533
H14	-1.262	0.095	-1.430
H15	-1.837	-1.322	-0.574
H16	-3.650	0.395	-0.733
H17	-3.202	0.146	0.959
H18	-2.628	1.575	0.094

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4954	2.5425	3.1708	4.2674	5.3418	1.0922	1.0969	1.0967	2.1917	3.4931	2.7715	3.9056	4.0713	4.9026	6.1955	5.8375	5.1577
C2	1.4954		1.3361	2.5470	3.6093	4.9322	2.1680	2.1464	2.1458	1.0900	2.0768	2.7140	3.2365	3.5525	3.9495	5.7441	5.3471	5.0627
C3	2.5425	1.3361		1.4975	2.5209	3.8784	2.7378	3.2473	3.2605	2.0758	1.0910	2.1504	2.1292	2.7602	2.7292	4.6912	4.1902	4.2142
C4	3.1708	2.5470	1.4975		1.5320	2.5449	2.8019	3.9181	3.9355	3.4956	2.1911	1.0959	1.1005	2.1538	2.1577	3.4999	2.8114	2.8112
C5	4.2674	3.6093	2.5209	1.5320		1.5227	3.8652	5.1835	4.7678	4.4402	2.8349	2.1581	2.1501	1.0970	1.0980	2.1771	2.1738	2.1735
C6	5.3418	4.9322	3.8784	2.5449	1.5227		4.6899	6.2001	5.8687	5.8527	4.2436	2.7738	2.7489	2.1600	2.1571	1.0942	1.0957	1.0956
H7	1.0922	2.1680	2.7378	2.8019	3.8652	4.6899		1.7681	1.7688	3.1059	3.8132	2.0727	3.5289	3.7234	4.6872	5.5797	5.1905	4.3365
H8	1.0969	2.1464	3.2473	3.9181	5.1835	6.2001	1.7681		1.7569	2.5540	4.1138	3.4889	4.4455	5.1028	5.7875	7.1198	6.5769	5.9828
H9	1.0967	2.1458	3.2605	3.9355	4.7678	5.8687	1.7688	1.7569		2.5409	4.1214	3.5348	4.8059	4.3242	5.3997	6.6037	6.5102	5.6469
H10	2.1917	1.0900	2.0758	3.4956	4.4402	5.8527	3.1059	2.5540	2.5409		2.3364	3.7888	4.0974	4.3318	4.5833	6.5997	6.2528	6.0735
H11	3.4931	2.0768	1.0910	2.1911	2.8349	4.2436	3.8132	4.1138	4.1214	2.3364		3.0930	2.5331	3.1613	2.5962	4.9315	4.4503	4.8077
H12	2.7715	2.7140	2.1504	1.0959	2.1581	2.7738	2.0727	3.4889	3.5348	3.7888	3.0930		1.7545	2.5034	3.0614	3.7795	3.1361	2.5925
H13	3.9056	3.2365	2.1292	1.1005	2.1501	2.7489	3.5289	4.4455	4.8059	4.0974	2.5331	1.7545		3.0543	2.5069	3.7575	2.5639	3.1076
H14	4.0713	3.5525	2.7602	2.1538	1.0970	2.1600	3.7234	5.1028	4.3242	4.3318	3.1613	2.5034	3.0543		1.7528	2.5063	3.0782	2.5259
H15	4.9026	3.9495	2.7292	2.1577	1.0980	2.1571	4.6872	5.7875	5.3997	4.5833	2.5962	3.0614	2.5069	1.7528		2.5020	2.5231	3.0761
H16	6.1955	5.7441	4.6912	3.4999	2.1771	1.0942	5.5797	7.1198	6.6037	6.5997	4.9315	3.7795	3.7575	2.5063	2.5020		1.7680	1.7674
H17	5.8375	5.3471	4.1902	2.8114	2.1738	1.0957	5.1905	6.5769	6.5102	6.2528	4.4503	3.1361	2.5639	3.0782	2.5231	1.7680		1.7663
H18	5.1577	5.0627	4.2142	2.8112	2.1735	1.0956	4.3365	5.9828	5.6469	6.0735	4.8077	2.5925	3.1076	2.5259	3.0761	1.7674	1.7663

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	127.684	C1	C2	H10	115.026
C2	C1	H7	112.902	C2	C1	H8	110.851
C2	C1	H9	110.816	C2	C3	C4	127.928
C2	C3	H11	117.309	C3	C2	H10	117.289
C3	C4	C5	112.634	C3	C4	H12	111.084
C3	C4	H13	109.128	C4	C3	H11	114.755
C4	C5	C6	112.838	C4	C5	H14	108.895
C4	C5	H15	109.142	C5	C4	H12	109.292
C5	C4	H13	108.414	C5	C6	H16	111.548
C5	C6	H17	111.191	C5	C6	H18	111.175
C6	C5	H14	110.020	C6	C5	H15	109.728
H7	C1	H8	107.739	H7	C1	H9	107.814
H8	C1	H9	106.439	H12	C4	H13	106.040
H14	C5	H16	94.059	H16	C6	H17	107.672
H16	C6	H18	107.631	H17	C6	H18	107.428

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.426
2	C	-0.106
3	C	-0.092
4	C	-0.266
5	C	-0.236
6	C	-0.391
7	H	0.132
8	H	0.142
9	H	0.141
10	H	0.111
11	H	0.107
12	H	0.119
13	H	0.130
14	H	0.130
15	H	0.123
16	H	0.128
17	H	0.127
18	H	0.128

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

	x	y	z	Total
	-0.033	0.190	-0.024	0.194
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.205	0.747	-0.596
y	0.747	-38.593	0.048
z	-0.596	0.048	-40.480

Traceless
	x	y	z
x	1.331	0.747	-0.596
y	0.747	0.750	0.048
z	-0.596	0.048	-2.081

Polar
3z²-r²	-4.162
x²-y²	0.388
xy	0.747
xz	-0.596
yz	0.048

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

	x	y	z
x	12.817	0.671	-0.662
y	0.671	9.033	0.025
z	-0.662	0.025	7.436

<r²> (average value of r²) Å²

<r²>	261.429
(<r²>)^1/2	16.169

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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