CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-235.935152
Energy at 298.15K	-235.947528
HF Energy	-235.935152
Nuclear repulsion energy	227.821775

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3102	18.05
2	A	3131	3023	5.34
3	A	3118	3011	26.75
4	A	3090	2983	42.83
5	A	3086	2979	67.93
6	A	3061	2955	43.23
7	A	3042	2937	6.21
8	A	3029	2924	17.39
9	A	3025	2920	35.59
10	A	3016	2911	53.53
11	A	3007	2903	0.59
12	A	2998	2894	12.58
13	A	1706	1647	16.55
14	A	1515	1463	8.75
15	A	1503	1451	5.84
16	A	1502	1450	3.36
17	A	1492	1440	0.68
18	A	1485	1434	2.58
19	A	1458	1408	1.21
20	A	1418	1369	2.70
21	A	1397	1349	0.77
22	A	1360	1313	0.53
23	A	1338	1292	0.73
24	A	1328	1282	0.09
25	A	1315	1270	0.42
26	A	1281	1236	2.04
27	A	1251	1208	0.09
28	A	1199	1158	0.36
29	A	1126	1087	2.46
30	A	1059	1022	1.09
31	A	1054	1017	6.79
32	A	1032	996	11.09
33	A	1018	983	0.83
34	A	951	918	30.75
35	A	940	908	18.73
36	A	930	897	0.68
37	A	900	869	1.10
38	A	802	774	1.15
39	A	739	714	2.75
40	A	652	629	12.26
41	A	460	444	1.19
42	A	358	346	0.44
43	A	356	344	0.24
44	A	242	233	0.00
45	A	177	171	0.04
46	A	123	119	0.07
47	A	87	84	0.02
48	A	75	72	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36221.8 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 34968.5 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 B3LYP/TZVP

A	B	C
0.45682	0.04133	0.04058

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.087	-0.160	-0.436
C2	2.040	-0.217	0.380
C3	0.776	0.577	0.231
C4	-0.475	-0.303	0.079
C5	-1.773	0.501	-0.022
C6	-3.016	-0.377	-0.171
H7	3.101	0.498	-1.298
H8	3.970	-0.766	-0.272
H9	2.075	-0.894	1.231
H10	0.647	1.215	1.114
H11	0.863	1.248	-0.630
H12	-0.363	-0.932	-0.810
H13	-0.539	-0.989	0.932
H14	-1.876	1.132	0.867
H15	-1.707	1.186	-0.875
H16	-3.924	0.226	-0.243
H17	-2.957	-0.997	-1.069
H18	-3.131	-1.047	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		1.3285	2.5160	3.6020	4.9224	6.1129	1.0851	1.0832	2.0840	3.2013	2.6398	3.5551	3.9637	5.2916	4.9988	7.0244	6.1348	6.3803
C2	1.3285		1.5002	2.5345	3.9010	5.0887	2.1100	2.1098	1.0886	2.1284	2.1331	2.7755	2.7488	4.1705	4.1931	6.0129	5.2614	5.2462
C3	2.5160	1.5002		1.5370	2.5627	3.9308	2.7836	3.5013	2.2029	1.0973	1.0944	2.1584	2.1618	2.7831	2.7852	4.7367	4.2548	4.2554
C4	3.6020	2.5345	1.5370		1.5303	2.5545	3.9145	4.4827	2.8598	2.1532	2.1672	1.0951	1.0961	2.1549	2.1551	3.5042	2.8216	2.8241
C5	4.9224	3.9010	2.5627	1.5303		1.5291	5.0379	5.8864	4.2808	2.7676	2.8060	2.1595	2.1566	1.0955	1.0954	2.1796	2.1775	2.1775
C6	6.1129	5.0887	3.9308	2.5545	1.5291		6.2810	6.9976	5.3058	4.1960	4.2304	2.7852	2.7789	2.1574	2.1569	1.0922	1.0932	1.0932
H7	1.0851	2.1100	2.7836	3.9145	5.0379	6.2810		1.8461	3.0643	3.5147	2.4530	3.7788	4.5206	5.4641	4.8749	7.1085	6.2437	6.7197
H8	1.0832	2.1098	3.5013	4.4827	5.8864	6.9976	1.8461		2.4223	4.1096	3.7201	4.3692	4.6728	6.2511	6.0333	7.9560	6.9766	7.1705
H9	2.0840	1.0886	2.2029	2.8598	4.2808	5.3058	3.0643	2.4223		2.5500	3.0855	3.1799	2.6333	4.4551	4.8025	6.2781	5.5339	5.2365
H10	3.2013	2.1284	1.0973	2.1532	2.7676	4.1960	3.5147	4.1096	2.5500		1.7572	3.0554	2.5098	2.5366	3.0819	4.8699	4.7595	4.4246
H11	2.6398	2.1331	1.0944	2.1672	2.8060	4.2304	2.4530	3.7201	3.0855	1.7572		2.5075	3.0670	3.1231	2.5821	4.9097	4.4524	4.7901
H12	3.5551	2.7755	2.1584	1.0951	2.1595	2.7852	3.7788	4.3692	3.1799	3.0554	2.5075		1.7520	3.0602	2.5094	3.7874	2.6080	3.1483
H13	3.9637	2.7488	2.1618	1.0961	2.1566	2.7789	4.5206	4.6728	2.6333	2.5098	3.0670	1.7520		2.5075	3.0585	3.7828	3.1382	2.6036
H14	5.2916	4.1705	2.7831	2.1549	1.0955	2.1574	5.4641	6.2511	4.4551	2.5366	3.1231	3.0602	2.5075		1.7508	2.4996	3.0742	2.5215
H15	4.9988	4.1931	2.7852	2.1551	1.0954	2.1569	4.8749	6.0333	4.8025	3.0819	2.5821	2.5094	3.0585	1.7508		2.4970	2.5230	3.0738
H16	7.0244	6.0129	4.7367	3.5042	2.1796	1.0922	7.1085	7.9560	6.2781	4.8699	4.9097	3.7874	3.7828	2.4996	2.4970		1.7642	1.7642
H17	6.1348	5.2614	4.2548	2.8216	2.1775	1.0932	6.2437	6.9766	5.5339	4.7595	4.4524	2.6080	3.1382	3.0742	2.5230	1.7642		1.7637
H18	6.3803	5.2462	4.2554	2.8241	2.1775	1.0932	6.7197	7.1705	5.2365	4.4246	4.7901	3.1483	2.6036	2.5215	3.0738	1.7642	1.7637

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	125.497	C1	C2	H9	118.785
C2	C1	H7	121.571	C2	C1	H8	121.707
C2	C3	C4	113.123	C2	C3	H10	109.061
C2	C3	H11	109.608	C3	C2	H9	115.715
C3	C4	C5	113.329	C3	C4	H12	109.018
C3	C4	H13	109.232	C4	C3	H10	108.488
C4	C3	H11	109.751	C4	C5	C6	113.223
C4	C5	H14	109.182	C4	C5	H15	109.202
C5	C4	H12	109.562	C5	C4	H13	109.277
C5	C6	H16	111.415	C5	C6	H17	111.192
C5	C6	H18	111.191	C6	C5	H14	109.462
C6	C5	H15	109.431	H7	C1	H8	116.722
H10	C3	H11	106.592	H12	C4	H13	106.175
H14	C5	H15	106.092	H16	C6	H17	107.655
H16	C6	H18	107.654	H17	C6	H18	107.547

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.267
2	C	-0.075
3	C	-0.224
4	C	-0.221
5	C	-0.181
6	C	-0.347
7	H	0.110
8	H	0.108
9	H	0.117
10	H	0.118
11	H	0.110
12	H	0.107
13	H	0.103
14	H	0.102
15	H	0.102
16	H	0.122
17	H	0.109
18	H	0.108

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

	x	y	z	Total
	-0.431	0.087	0.116	0.454
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.931	-0.928	-0.467
y	-0.928	-41.414	-1.211
z	-0.467	-1.211	-39.861

Traceless
	x	y	z
x	-1.294	-0.928	-0.467
y	-0.928	-0.518	-1.211
z	-0.467	-1.211	1.812

Polar
3z²-r²	3.624
x²-y²	-0.518
xy	-0.928
xz	-0.467
yz	-1.211

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

	x	y	z
x	13.968	-0.234	-1.039
y	-0.234	9.303	-0.288
z	-1.039	-0.288	9.694

<r²> (average value of r²) Å²

<r²>	286.717
(<r²>)^1/2	16.933

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

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

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