CCCBDB calculation results Page

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

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-234.606766
Energy at 298.15K	-234.618962
HF Energy	-234.606766
Nuclear repulsion energy	229.951657

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3118	8.23
2	A	3058	3025	2.31
3	A	3048	3015	20.89
4	A	3044	3010	16.77
5	A	3033	3000	28.63
6	A	2994	2962	38.16
7	A	2978	2946	1.18
8	A	2962	2930	18.83
9	A	2961	2929	18.30
10	A	2946	2914	41.50
11	A	2934	2902	6.32
12	A	2923	2891	8.91
13	A	1690	1671	19.37
14	A	1433	1418	13.08
15	A	1419	1403	6.67
16	A	1418	1402	6.91
17	A	1406	1391	0.68
18	A	1398	1383	4.10
19	A	1377	1362	2.14
20	A	1341	1326	6.25
21	A	1337	1323	2.07
22	A	1291	1277	0.87
23	A	1269	1255	1.21
24	A	1261	1248	0.30
25	A	1247	1233	0.51
26	A	1206	1193	0.18
27	A	1193	1180	0.20
28	A	1158	1145	0.42
29	A	1103	1091	4.80
30	A	1081	1069	0.37
31	A	1046	1035	1.47
32	A	1014	1003	7.99
33	A	990	980	9.66
34	A	926	916	1.29
35	A	902	892	34.96
36	A	892	882	12.82
37	A	881	872	1.66
38	A	764	756	1.65
39	A	713	705	5.35
40	A	639	632	12.74
41	A	447	443	1.05
42	A	358	354	0.09
43	A	340	336	0.75
44	A	237	235	0.00
45	A	170	168	0.06
46	A	119	117	0.08
47	A	88	87	0.04
48	A	70	69	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35127.0 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 34744.1 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 LSDA/cc-pVTZ

A	B	C
0.45876	0.04262	0.04184

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.046	-0.148	-0.434
C2	2.002	-0.224	0.377
C3	0.760	0.564	0.238
C4	-0.470	-0.299	0.072
C5	-1.745	0.498	-0.013
C6	-2.964	-0.370	-0.178
H7	3.049	0.546	-1.280
H8	3.934	-0.765	-0.291
H9	2.027	-0.934	1.214
H10	0.619	1.197	1.135
H11	0.853	1.255	-0.618
H12	-0.359	-0.922	-0.833
H13	-0.537	-1.010	0.917
H14	-1.841	1.120	0.895
H15	-1.670	1.209	-0.854
H16	-3.888	0.221	-0.242
H17	-2.893	-0.979	-1.092
H18	-3.071	-1.065	0.669

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3244	2.4868	3.5558	4.8527	6.0196	1.0942	1.0911	2.0911	3.1876	2.6095	3.5152	3.9251	5.2210	4.9252	6.9470	6.0332	6.2831
C2	1.3244		1.4770	2.4920	3.8355	4.9989	2.1057	2.1151	1.0981	2.1224	2.1202	2.7439	2.7122	4.1039	4.1291	5.9395	5.1664	5.1506
C3	2.4868	1.4770		1.5123	2.5185	3.8619	2.7463	3.4817	2.1913	1.1068	1.1041	2.1470	2.1498	2.7400	2.7410	4.6860	4.1830	4.1856
C4	3.5558	2.4920	1.5123		1.5059	2.5072	3.8635	4.4439	2.8183	2.1343	2.1550	1.1044	1.1055	2.1378	2.1383	3.4719	2.7728	2.7761
C5	4.8527	3.8355	2.5185	1.5059		1.5054	4.9586	5.8246	4.2169	2.7192	2.7732	2.1468	2.1438	1.1043	1.1041	2.1736	2.1599	2.1603
C6	6.0196	4.9989	3.8619	2.5072	1.5054		6.1811	6.9105	5.2121	4.1251	4.1719	2.7419	2.7381	2.1516	2.1505	1.0988	1.1008	1.1009
H7	1.0942	2.1057	2.7463	3.8635	4.9586	6.1811		1.8660	3.0749	3.4870	2.3999	3.7377	4.4838	5.3826	4.7840	7.0219	6.1375	6.6217
H8	1.0911	2.1151	3.4817	4.4439	5.8246	6.9105	1.8660		2.4355	4.1078	3.6986	4.3307	4.6380	6.1900	5.9684	7.8848	6.8777	7.0771
H9	2.0911	1.0981	2.1913	2.8183	4.2169	5.2121	3.0749	2.4355		2.5551	3.0864	3.1445	2.5824	4.3911	4.7472	6.2006	5.4341	5.1289
H10	3.1876	2.1224	1.1068	2.1343	2.7192	4.1251	3.4870	4.1078	2.5551		1.7700	3.0531	2.5012	2.4733	3.0323	4.8134	4.6937	4.3535
H11	2.6095	2.1202	1.1041	2.1550	2.7732	4.1719	2.3999	3.6986	3.0864	1.7700		2.5009	3.0690	3.0936	2.5346	4.8678	4.3875	4.7371
H12	3.5152	2.7439	2.1470	1.1044	2.1468	2.7419	3.7377	4.3307	3.1445	3.0531	2.5009		1.7610	3.0578	2.5017	3.7561	2.5476	3.1031
H13	3.9251	2.7122	2.1498	1.1055	2.1438	2.7381	4.4838	4.6380	2.5824	2.5012	3.0690	1.7610		2.4974	3.0564	3.7535	3.0961	2.5467
H14	5.2210	4.1039	2.7400	2.1378	1.1043	2.1516	5.3826	6.1900	4.3911	2.4733	3.0936	3.0578	2.4974		1.7594	2.5085	3.0755	2.5174
H15	4.9252	4.1291	2.7410	2.1383	1.1041	2.1505	4.7840	5.9684	4.7472	3.0323	2.5346	2.5017	3.0564	1.7594		2.5046	2.5182	3.0749
H16	6.9470	5.9395	4.6860	3.4719	2.1736	1.0988	7.0219	7.8848	6.2006	4.8134	4.8678	3.7561	3.7535	2.5085	2.5046		1.7751	1.7753
H17	6.0332	5.1664	4.1830	2.7728	2.1599	1.1008	6.1375	6.8777	5.4341	4.6937	4.3875	2.5476	3.0961	3.0755	2.5182	1.7751		1.7717
H18	6.2831	5.1506	4.1856	2.7761	2.1603	1.1009	6.6217	7.0771	5.1289	4.3535	4.7371	3.1031	2.5467	2.5174	3.0749	1.7753	1.7717

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	119.064
C2	C1	H7	120.777	C2	C1	H8	121.950
C2	C3	C4	112.938	C2	C3	H10	109.620
C2	C3	H11	109.610	C3	C2	H9	115.845
C3	C4	C5	113.109	C3	C4	H12	109.277
C3	C4	H13	109.426	C4	C3	H10	108.159
C4	C3	H11	109.921	C4	C5	C6	112.733
C4	C5	H14	109.003	C4	C5	H15	109.054
C5	C4	H12	109.699	C5	C4	H13	109.401
C5	C6	H16	112.217	C5	C6	H17	110.984
C5	C6	H18	111.013	C6	C5	H14	110.118
C6	C5	H15	110.043	H7	C1	H8	117.273
H10	C3	H11	106.372	H12	C4	H13	105.658
H14	C5	H15	105.634	H16	C6	H17	107.612
H16	C6	H18	107.627	H17	C6	H18	107.163

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.299
2	C	-0.093
3	C	-0.187
4	C	-0.201
5	C	-0.212
6	C	-0.354
7	H	0.110
8	H	0.117
9	H	0.119
10	H	0.117
11	H	0.099
12	H	0.114
13	H	0.107
14	H	0.109
15	H	0.112
16	H	0.119
17	H	0.112
18	H	0.111

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

	x	y	z	Total
	-0.473	0.089	0.122	0.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.539	-0.898	-0.463
y	-0.898	-41.127	-1.183
z	-0.463	-1.183	-39.775

Traceless
	x	y	z
x	-1.088	-0.898	-0.463
y	-0.898	-0.470	-1.183
z	-0.463	-1.183	1.558

Polar
3z²-r²	3.116
x²-y²	-0.412
xy	-0.898
xz	-0.463
yz	-1.183

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

	x	y	z
x	14.620	-0.293	-0.967
y	-0.293	9.743	-0.393
z	-0.967	-0.393	9.908

<r²> (average value of r²) Å²

<r²>	279.348
(<r²>)^1/2	16.714

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

using model chemistry: LSDA/cc-pVTZ

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: LSDA/cc-pVTZ

States and conformations

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