CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at B2PLYP/6-311G**

	hartrees
Energy at 0K	-235.630169
Energy at 298.15K	-235.642568
HF Energy	-235.334741
Nuclear repulsion energy	227.884389

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 B2PLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3240	19.94
2	A	3153	3153	4.96
3	A	3141	3141	28.10
4	A	3120	3120	42.57
5	A	3116	3116	66.09
6	A	3088	3088	49.46
7	A	3070	3070	2.19
8	A	3056	3056	5.93
9	A	3046	3046	40.10
10	A	3038	3038	64.38
11	A	3029	3029	4.55
12	A	3024	3024	9.54
13	A	1705	1705	11.30
14	A	1525	1525	6.86
15	A	1516	1516	7.27
16	A	1513	1513	1.68
17	A	1503	1503	0.55
18	A	1496	1496	2.26
19	A	1463	1463	1.33
20	A	1427	1427	2.83
21	A	1409	1409	0.57
22	A	1364	1364	0.55
23	A	1343	1343	0.59
24	A	1328	1328	0.20
25	A	1322	1322	0.48
26	A	1279	1279	2.15
27	A	1258	1258	0.07
28	A	1206	1206	0.31
29	A	1135	1135	2.37
30	A	1078	1078	0.15
31	A	1056	1056	6.46
32	A	1034	1034	0.58
33	A	1031	1031	13.92
34	A	950	950	1.69
35	A	934	934	32.34
36	A	932	932	8.55
37	A	910	910	1.36
38	A	805	805	0.92
39	A	742	742	2.51
40	A	652	652	11.00
41	A	459	459	1.07
42	A	359	359	0.11
43	A	357	357	0.50
44	A	246	246	0.00
45	A	175	175	0.03
46	A	125	125	0.05
47	A	88	88	0.02
48	A	74	74	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36459.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 36459.3 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 B2PLYP/6-311G**

A	B	C
0.44907	0.04153	0.04079

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

Geometric Data calculated at B2PLYP/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.075	-0.181	-0.444
C2	2.038	-0.201	0.394
C3	0.775	0.592	0.223
C4	-0.472	-0.297	0.096
C5	-1.770	0.501	-0.039
C6	-3.008	-0.389	-0.165
H7	3.072	0.444	-1.331
H8	3.958	-0.785	-0.271
H9	2.082	-0.845	1.271
H10	0.644	1.257	1.086
H11	0.861	1.233	-0.661
H12	-0.353	-0.954	-0.773
H13	-0.539	-0.953	0.972
H14	-1.879	1.160	0.830
H15	-1.699	1.156	-0.915
H16	-3.919	0.206	-0.263
H17	-2.935	-1.038	-1.042
H18	-3.119	-1.030	0.714

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3335	2.5169	3.5895	4.9097	6.0924	1.0853	1.0834	2.0903	3.2125	2.6363	3.5296	3.9579	5.2877	4.9805	7.0068	6.1004	6.3586
C2	1.3335		1.5017	2.5294	3.8967	5.0799	2.1122	2.1137	1.0888	2.1328	2.1345	2.7655	2.7464	4.1694	4.1864	6.0068	5.2437	5.2334
C3	2.5169	1.5017		1.5362	2.5597	3.9263	2.7775	3.5032	2.2073	1.0975	1.0951	2.1575	2.1621	2.7803	2.7810	4.7342	4.2448	4.2466
C4	3.5895	2.5294	1.5362		1.5303	2.5507	3.8914	4.4712	2.8642	2.1543	2.1657	1.0958	1.0968	2.1546	2.1543	3.5019	2.8127	2.8158
C5	4.9097	3.8967	2.5597	1.5303		1.5295	5.0117	5.8750	4.2858	2.7686	2.8007	2.1600	2.1571	1.0959	1.0958	2.1804	2.1754	2.1755
C6	6.0924	5.0799	3.9263	2.5507	1.5295		6.2461	6.9771	5.3078	4.1959	4.2239	2.7812	2.7753	2.1595	2.1590	1.0925	1.0935	1.0935
H7	1.0853	2.1122	2.7775	3.8914	5.0117	6.2461		1.8492	3.0681	3.5212	2.4415	3.7415	4.5054	5.4487	4.8421	7.0759	6.1942	6.6849
H8	1.0834	2.1137	3.5032	4.4712	5.8750	6.9771	1.8492		2.4291	4.1222	3.7170	4.3432	4.6686	6.2496	6.0154	7.9384	6.9404	7.1494
H9	2.0903	1.0888	2.2073	2.8642	4.2858	5.3078	3.0681	2.4291		2.5529	3.0889	3.1816	2.6406	4.4610	4.8045	6.2822	5.5282	5.2343
H10	3.2125	2.1328	1.0975	2.1543	2.7686	4.1959	3.5212	4.1222	2.5529		1.7605	3.0563	2.5091	2.5373	3.0833	4.8727	4.7544	4.4191
H11	2.6363	2.1345	1.0951	2.1657	2.8007	4.2239	2.4415	3.7170	3.0889	1.7605		2.5045	3.0670	3.1194	2.5741	4.9051	4.4402	4.7806
H12	3.5296	2.7655	2.1575	1.0958	2.1600	2.7812	3.7415	4.3432	3.1816	3.0563	2.5045		1.7553	3.0607	2.5074	3.7841	2.5974	3.1417
H13	3.9579	2.7464	2.1621	1.0968	2.1571	2.7753	4.5054	4.6686	2.6406	2.5091	3.0670	1.7553		2.5059	3.0588	3.7800	3.1311	2.5940
H14	5.2877	4.1694	2.7803	2.1546	1.0959	2.1595	5.4487	6.2496	4.4610	2.5373	3.1194	3.0607	2.5059		1.7540	2.5036	3.0743	2.5197
H15	4.9805	4.1864	2.7810	2.1543	1.0958	2.1590	4.8421	6.0154	4.8045	3.0833	2.5741	2.5074	3.0588	1.7540		2.5009	2.5215	3.0740
H16	7.0068	6.0068	4.7342	3.5019	2.1804	1.0925	7.0759	7.9384	6.2822	4.8727	4.9051	3.7841	3.7800	2.5036	2.5009		1.7664	1.7664
H17	6.1004	5.2437	4.2448	2.8127	2.1754	1.0935	6.1942	6.9404	5.5282	4.7544	4.4402	2.5974	3.1311	3.0743	2.5215	1.7664		1.7656
H18	6.3586	5.2334	4.2466	2.8158	2.1755	1.0935	6.6849	7.1494	5.2343	4.4191	4.7806	3.1417	2.5940	2.5197	3.0740	1.7664	1.7656

picture of hex-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.079	C1	C2	H9	118.949
C2	C1	H7	121.340	C2	C1	H8	121.647
C2	C3	C4	112.729	C2	C3	H10	109.291
C2	C3	H11	109.569	C3	C2	H9	115.967
C3	C4	C5	113.177	C3	C4	H12	108.962
C3	C4	H13	109.259	C4	C3	H10	108.611
C4	C3	H11	109.642	C4	C5	C6	112.943
C4	C5	H14	109.135	C4	C5	H15	109.122
C5	C4	H12	109.565	C5	C4	H13	109.283
C5	C6	H16	111.433	C5	C6	H17	110.971
C5	C6	H18	110.977	C6	C5	H14	109.568
C6	C5	H15	109.542	H7	C1	H8	117.013
H10	C3	H11	106.819	H12	C4	H13	106.368
H14	C5	H15	106.314	H16	C6	H17	107.813
H16	C6	H18	107.810	H17	C6	H18	107.673

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.201
2	C	-0.142
3	C	-0.179
4	C	-0.204
5	C	-0.217
6	C	-0.270
7	H	0.098
8	H	0.106
9	H	0.097
10	H	0.111
11	H	0.102
12	H	0.106
13	H	0.098
14	H	0.099
15	H	0.099
16	H	0.102
17	H	0.098
18	H	0.097

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	13.136	-0.380	-1.037
y	-0.380	8.639	-0.388
z	-1.037	-0.388	9.142

<r²> (average value of r²) Å²

<r²>	285.520
(<r²>)^1/2	16.897

All results from a given calculation for C₆H₁₂ (hex-1-ene)

using model chemistry: B2PLYP/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 (hex-1-ene)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for C₆H₁₂ (hex-1-ene)