CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-235.866006
Energy at 298.15K	-235.878372
HF Energy	-235.866006
Nuclear repulsion energy	227.334515

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 B3LYPultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3105	21.69
2	A	3148	3025	5.91
3	A	3131	3008	29.64
4	A	3111	2989	41.18
5	A	3106	2984	60.86
6	A	3075	2955	53.22
7	A	3056	2936	4.39
8	A	3045	2925	9.03
9	A	3037	2918	37.31
10	A	3025	2907	60.37
11	A	3017	2899	0.87
12	A	3006	2888	16.45
13	A	1730	1662	10.28
14	A	1526	1466	3.34
15	A	1514	1455	5.22
16	A	1513	1454	0.92
17	A	1501	1443	0.47
18	A	1494	1436	1.77
19	A	1465	1407	0.71
20	A	1428	1372	1.17
21	A	1407	1352	0.82
22	A	1364	1310	0.93
23	A	1339	1286	0.63
24	A	1328	1276	0.11
25	A	1319	1267	0.43
26	A	1277	1227	6.01
27	A	1253	1204	0.07
28	A	1202	1155	0.31
29	A	1128	1084	2.10
30	A	1064	1022	0.14
31	A	1054	1013	7.03
32	A	1034	994	7.27
33	A	1024	984	0.72
34	A	947	910	5.05
35	A	938	901	31.56
36	A	929	892	1.11
37	A	904	868	1.24
38	A	801	770	0.83
39	A	741	711	3.13
40	A	651	625	8.14
41	A	458	440	1.21
42	A	357	343	0.10
43	A	356	342	0.33
44	A	249	239	0.00
45	A	175	169	0.02
46	A	129	124	0.05
47	A	93	89	0.02
48	A	74	72	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36375.4 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 34949.5 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 B3LYPultrafine/6-31G**

A	B	C
0.45198	0.04122	0.04048

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

Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.089	-0.171	-0.440
C2	2.045	-0.208	0.388
C3	0.777	0.584	0.225
C4	-0.475	-0.302	0.087
C5	-1.776	0.501	-0.029
C6	-3.019	-0.382	-0.168
H7	3.097	0.468	-1.320
H8	3.976	-0.774	-0.270
H9	2.084	-0.867	1.257
H10	0.645	1.241	1.098
H11	0.863	1.242	-0.649
H12	-0.360	-0.949	-0.792
H13	-0.540	-0.975	0.954
H14	-1.882	1.148	0.852
H15	-1.708	1.176	-0.893
H16	-3.931	0.219	-0.250
H17	-2.958	-1.015	-1.061
H18	-3.134	-1.044	0.698

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3329	2.5219	3.6054	4.9285	6.1183	1.0877	1.0860	2.0914	3.2152	2.6458	3.5538	3.9700	5.3030	5.0032	7.0333	6.1372	6.3866
C2	1.3329		1.5039	2.5396	3.9085	5.0979	2.1161	2.1173	1.0914	2.1366	2.1390	2.7800	2.7555	4.1802	4.1999	6.0247	5.2706	5.2556
C3	2.5219	1.5039		1.5400	2.5669	3.9371	2.7894	3.5109	2.2084	1.1006	1.0974	2.1634	2.1674	2.7893	2.7884	4.7456	4.2616	4.2629
C4	3.6054	2.5396	1.5400		1.5333	2.5585	3.9152	4.4904	2.8691	2.1579	2.1716	1.0981	1.0992	2.1602	2.1602	3.5110	2.8270	2.8276
C5	4.9285	3.9085	2.5669	1.5333		1.5315	5.0405	5.8968	4.2919	2.7711	2.8097	2.1653	2.1619	1.0986	1.0985	2.1842	2.1817	2.1819
C6	6.1183	5.0979	3.9371	2.5585	1.5315		6.2811	7.0074	5.3202	4.2030	4.2354	2.7894	2.7854	2.1625	2.1619	1.0948	1.0959	1.0959
H7	1.0877	2.1161	2.7894	3.9152	5.0405	6.2811		1.8494	3.0736	3.5294	2.4577	3.7733	4.5252	5.4740	4.8747	7.1124	6.2388	6.7216
H8	1.0860	2.1173	3.5109	4.4904	5.8968	7.0074	1.8494		2.4333	4.1271	3.7291	4.3716	4.6835	6.2667	6.0415	7.9691	6.9833	7.1812
H9	2.0914	1.0914	2.2084	2.8691	4.2919	5.3202	3.0736	2.4333		2.5572	3.0937	3.1901	2.6432	4.4663	4.8135	6.2944	5.5504	5.2507
H10	3.2152	2.1366	1.1006	2.1579	2.7711	4.2030	3.5294	4.1271	2.5572		1.7607	3.0630	2.5173	2.5403	3.0830	4.8781	4.7678	4.4343
H11	2.6458	2.1390	1.0974	2.1716	2.8097	4.2354	2.4577	3.7291	3.0937	1.7607		2.5138	3.0747	3.1295	2.5827	4.9173	4.4567	4.7974
H12	3.5538	2.7800	2.1634	1.0981	2.1653	2.7894	3.7733	4.3716	3.1901	3.0630	2.5138		1.7554	3.0686	2.5184	3.7954	2.6121	3.1500
H13	3.9700	2.7555	2.1674	1.0992	2.1619	2.7854	4.5252	4.6835	2.6432	2.5173	3.0747	1.7554		2.5136	3.0666	3.7910	3.1474	2.6078
H14	5.3030	4.1802	2.7893	2.1602	1.0986	2.1625	5.4740	6.2667	4.4663	2.5403	3.1295	3.0686	2.5136		1.7545	2.5049	3.0816	2.5291
H15	5.0032	4.1999	2.7884	2.1602	1.0985	2.1619	4.8747	6.0415	4.8135	3.0830	2.5827	2.5184	3.0666	1.7545		2.5041	2.5285	3.0814
H16	7.0333	6.0247	4.7456	3.5110	2.1842	1.0948	7.1124	7.9691	6.2944	4.8781	4.9173	3.7954	3.7910	2.5049	2.5041		1.7685	1.7685
H17	6.1372	5.2706	4.2616	2.8270	2.1817	1.0959	6.2388	6.9833	5.5504	4.7678	4.4567	2.6121	3.1474	3.0816	2.5285	1.7685		1.7673
H18	6.3866	5.2556	4.2629	2.8276	2.1819	1.0959	6.7216	7.1812	5.2507	4.4343	4.7974	3.1500	2.6078	2.5291	3.0814	1.7685	1.7673

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	125.388	C1	C2	H9	118.896
C2	C1	H7	121.571	C2	C1	H8	121.831
C2	C3	C4	113.086	C2	C3	H10	109.263
C2	C3	H11	109.638	C3	C2	H9	115.712
C3	C4	C5	113.278	C3	C4	H12	109.034
C3	C4	H13	109.277	C4	C3	H10	108.463
C4	C3	H11	109.705	C4	C5	C6	113.192
C4	C5	H14	109.208	C4	C5	H15	109.215
C5	C4	H12	109.640	C5	C4	H13	109.306
C5	C6	H16	111.455	C5	C6	H17	111.196
C5	C6	H18	111.206	C6	C5	H14	109.512
C6	C5	H15	109.477	H7	C1	H8	116.598
H10	C3	H11	106.462	H12	C4	H13	106.050
H14	C5	H15	105.984	H16	C6	H17	107.661
H16	C6	H18	107.654	H17	C6	H18	107.476

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.245
2	C	-0.021
3	C	-0.211
4	C	-0.166
5	C	-0.173
6	C	-0.318
7	H	0.090
8	H	0.094
9	H	0.080
10	H	0.101
11	H	0.094
12	H	0.098
13	H	0.089
14	H	0.092
15	H	0.093
16	H	0.100
17	H	0.103
18	H	0.102

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

	x	y	z	Total
	-0.371	0.056	0.110	0.392
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.618	-0.777	-0.362
y	-0.777	-40.233	-0.987
z	-0.362	-0.987	-38.979

Traceless
	x	y	z
x	-1.012	-0.777	-0.362
y	-0.777	-0.434	-0.987
z	-0.362	-0.987	1.446

Polar
3z²-r²	2.893
x²-y²	-0.385
xy	-0.777
xz	-0.362
yz	-0.987

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

	x	y	z
x	12.542	-0.513	-1.115
y	-0.513	7.915	-0.535
z	-1.115	-0.535	8.590

<r²> (average value of r²) Å²

<r²>	286.837
(<r²>)^1/2	16.936

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

using model chemistry: B3LYPultrafine/6-31G**

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: B3LYPultrafine/6-31G**

States and conformations

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