CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-235.810774
Energy at 298.15K	-235.823120
HF Energy	-235.810774
Nuclear repulsion energy	228.368592

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3108	15.28
2	A	3169	3026	4.10
3	A	3155	3012	24.52
4	A	3140	2997	32.78
5	A	3135	2993	47.79
6	A	3104	2964	44.23
7	A	3086	2946	2.24
8	A	3072	2932	4.80
9	A	3056	2918	37.65
10	A	3049	2911	54.01
11	A	3040	2902	1.07
12	A	3030	2893	12.76
13	A	1738	1659	12.02
14	A	1511	1442	4.96
15	A	1501	1433	6.06
16	A	1498	1430	1.38
17	A	1486	1418	0.44
18	A	1478	1411	2.49
19	A	1454	1388	1.05
20	A	1411	1347	2.06
21	A	1401	1337	0.49
22	A	1354	1293	0.81
23	A	1335	1274	0.71
24	A	1325	1265	0.10
25	A	1313	1253	0.34
26	A	1267	1210	4.40
27	A	1248	1192	0.09
28	A	1201	1146	0.40
29	A	1131	1080	2.20
30	A	1085	1036	0.16
31	A	1058	1010	8.06
32	A	1045	997	4.85
33	A	1037	990	1.96
34	A	953	910	21.84
35	A	945	902	14.00
36	A	923	881	2.02
37	A	910	869	1.43
38	A	793	758	0.97
39	A	733	700	3.79
40	A	656	626	8.70
41	A	454	433	1.27
42	A	359	343	0.05
43	A	350	334	0.43
44	A	244	233	0.00
45	A	173	165	0.02
46	A	124	118	0.06
47	A	88	84	0.03
48	A	73	69	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36470.3 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 34818.2 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(2df,p)

A	B	C
0.45671	0.04167	0.04090

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.077	-0.161	-0.434
C2	2.030	-0.217	0.380
C3	0.771	0.578	0.230
C4	-0.473	-0.302	0.078
C5	-1.766	0.500	-0.023
C6	-3.003	-0.378	-0.170
H7	3.092	0.501	-1.295
H8	3.959	-0.770	-0.273
H9	2.059	-0.897	1.230
H10	0.639	1.218	1.113
H11	0.859	1.249	-0.631
H12	-0.359	-0.933	-0.811
H13	-0.537	-0.989	0.931
H14	-1.868	1.133	0.868
H15	-1.699	1.187	-0.875
H16	-3.913	0.222	-0.242
H17	-2.941	-0.998	-1.070
H18	-3.114	-1.050	0.685

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3272	2.5104	3.5890	4.9048	6.0888	1.0858	1.0840	2.0851	3.1996	2.6355	3.5415	3.9509	5.2747	4.9821	7.0033	6.1088	6.3534
C2	1.3272		1.4959	2.5223	3.8839	5.0652	2.1087	2.1104	1.0895	2.1285	2.1312	2.7639	2.7370	4.1540	4.1776	5.9921	5.2369	5.2198
C3	2.5104	1.4959		1.5313	2.5510	3.9136	2.7777	3.4973	2.1986	1.0986	1.0956	2.1551	2.1586	2.7717	2.7742	4.7221	4.2374	4.2370
C4	3.5890	2.5223	1.5313		1.5251	2.5432	3.9033	4.4703	2.8444	2.1490	2.1639	1.0964	1.0974	2.1514	2.1518	3.4952	2.8099	2.8113
C5	4.9048	3.8839	2.5510	1.5251		1.5239	5.0214	5.8695	4.2606	2.7551	2.7966	2.1574	2.1539	1.0967	1.0966	2.1767	2.1731	2.1731
C6	6.0888	5.0652	3.9136	2.5432	1.5239		6.2592	6.9735	5.2775	4.1784	4.2156	2.7760	2.7690	2.1553	2.1549	1.0930	1.0941	1.0941
H7	1.0858	2.1087	2.7777	3.9033	5.0214	6.2592		1.8469	3.0653	3.5109	2.4464	3.7682	4.5105	5.4477	4.8581	7.0894	6.2204	6.6959
H8	1.0840	2.1104	3.4973	4.4703	5.8695	6.9735	1.8469		2.4261	4.1103	3.7168	4.3546	4.6598	6.2354	6.0174	7.9349	6.9498	7.1430
H9	2.0851	1.0895	2.1986	2.8444	4.2606	5.2775	3.0653	2.4261		2.5504	3.0840	3.1646	2.6148	4.4359	4.7854	6.2524	5.5047	5.2036
H10	3.1996	2.1285	1.0986	2.1490	2.7551	4.1784	3.5109	4.1103	2.5504		1.7583	3.0539	2.5081	2.5212	3.0695	4.8536	4.7430	4.4062
H11	2.6355	2.1312	1.0956	2.1639	2.7966	4.2156	2.4464	3.7168	3.0840	1.7583		2.5056	3.0661	3.1142	2.5706	4.8973	4.4365	4.7753
H12	3.5415	2.7639	2.1551	1.0964	2.1574	2.7760	3.7682	4.3546	3.1646	3.0539	2.5056		1.7522	3.0597	2.5090	3.7804	2.5958	3.1369
H13	3.9509	2.7370	2.1586	1.0974	2.1539	2.7690	4.5105	4.6598	2.6148	2.5081	3.0661	1.7522		2.5060	3.0579	3.7743	3.1280	2.5892
H14	5.2747	4.1540	2.7717	2.1514	1.0967	2.1553	5.4477	6.2354	4.4359	2.5212	3.1142	3.0597	2.5060		1.7513	2.4987	3.0730	2.5198
H15	4.9821	4.1776	2.7742	2.1518	1.0966	2.1549	4.8581	6.0174	4.7854	3.0695	2.5706	2.5090	3.0579	1.7513		2.4969	2.5208	3.0726
H16	7.0033	5.9921	4.7221	3.4952	2.1767	1.0930	7.0894	7.9349	6.2524	4.8536	4.8973	3.7804	3.7743	2.4987	2.4969		1.7660	1.7660
H17	6.1088	5.2369	4.2374	2.8099	2.1731	1.0941	6.2204	6.9498	5.5047	4.7430	4.4365	2.5958	3.1280	3.0730	2.5208	1.7660		1.7644
H18	6.3534	5.2198	4.2370	2.8113	2.1731	1.0941	6.6959	7.1430	5.2036	4.4062	4.7753	3.1369	2.5892	2.5198	3.0726	1.7660	1.7644

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	125.449	C1	C2	H9	118.935
C2	C1	H7	121.502	C2	C1	H8	121.823
C2	C3	C4	112.857	C2	C3	H10	109.284
C2	C3	H11	109.679	C3	C2	H9	115.613
C3	C4	C5	113.160	C3	C4	H12	109.083
C3	C4	H13	109.296	C4	C3	H10	108.476
C4	C3	H11	109.820	C4	C5	C6	113.047
C4	C5	H14	109.195	C4	C5	H15	109.237
C5	C4	H12	109.687	C5	C4	H13	109.353
C5	C6	H16	111.501	C5	C6	H17	111.144
C5	C6	H18	111.141	C6	C5	H14	109.581
C6	C5	H15	109.561	H7	C1	H8	116.675
H10	C3	H11	106.517	H12	C4	H13	106.013
H14	C5	H15	105.975	H16	C6	H17	107.693
H16	C6	H18	107.694	H17	C6	H18	107.478

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.373
2	C	-0.008
3	C	-0.285
4	C	-0.221
5	C	-0.231
6	C	-0.451
7	H	0.130
8	H	0.138
9	H	0.117
10	H	0.133
11	H	0.127
12	H	0.131
13	H	0.123
14	H	0.124
15	H	0.126
16	H	0.140
17	H	0.141
18	H	0.140

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

	x	y	z	Total
	-0.390	0.064	0.111	0.411
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.343	-0.833	-0.426
y	-0.833	-39.735	-1.073
z	-0.426	-1.073	-38.452

Traceless
	x	y	z
x	-1.249	-0.833	-0.426
y	-0.833	-0.338	-1.073
z	-0.426	-1.073	1.587

Polar
3z²-r²	3.174
x²-y²	-0.608
xy	-0.833
xz	-0.426
yz	-1.073

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

	x	y	z
x	12.773	-0.401	-1.025
y	-0.401	8.195	-0.455
z	-1.025	-0.455	8.657

<r²> (average value of r²) Å²

<r²>	283.865
(<r²>)^1/2	16.848

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

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