CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-235.696384
Energy at 298.15K	-235.708703
HF Energy	-235.696384
Nuclear repulsion energy	228.502996

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3102	20.30
2	A	3184	3023	5.45
3	A	3168	3007	28.78
4	A	3154	2994	36.92
5	A	3149	2989	53.26
6	A	3118	2959	52.14
7	A	3099	2942	1.92
8	A	3086	2930	6.64
9	A	3073	2917	36.75
10	A	3063	2908	59.44
11	A	3055	2900	1.41
12	A	3043	2889	16.96
13	A	1756	1667	10.66
14	A	1538	1460	5.24
15	A	1528	1451	7.02
16	A	1526	1448	1.54
17	A	1514	1438	0.44
18	A	1506	1430	2.11
19	A	1473	1399	0.87
20	A	1437	1364	2.50
21	A	1419	1347	0.56
22	A	1368	1299	0.85
23	A	1344	1276	0.71
24	A	1334	1266	0.20
25	A	1323	1256	0.58
26	A	1277	1212	3.73
27	A	1259	1196	0.12
28	A	1210	1149	0.35
29	A	1140	1082	2.63
30	A	1092	1036	0.21
31	A	1063	1010	6.12
32	A	1050	996	3.11
33	A	1039	987	7.70
34	A	955	906	3.19
35	A	944	896	37.24
36	A	931	883	2.72
37	A	917	870	1.78
38	A	799	758	1.01
39	A	738	701	3.60
40	A	653	620	9.63
41	A	455	432	1.13
42	A	358	339	0.06
43	A	348	331	0.44
44	A	245	233	0.00
45	A	171	162	0.03
46	A	123	117	0.07
47	A	88	84	0.02
48	A	72	68	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36727.1 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 34865.0 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 B1B95/6-31G*

A	B	C
0.45621	0.04175	0.04099

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.074	-0.160	-0.437
C2	2.028	-0.217	0.382
C3	0.769	0.577	0.233
C4	-0.473	-0.302	0.079
C5	-1.764	0.500	-0.023
C6	-2.999	-0.377	-0.171
H7	3.085	0.503	-1.297
H8	3.958	-0.767	-0.279
H9	2.061	-0.898	1.232
H10	0.636	1.217	1.116
H11	0.857	1.248	-0.628
H12	-0.358	-0.932	-0.810
H13	-0.539	-0.989	0.932
H14	-1.866	1.132	0.866
H15	-1.696	1.185	-0.876
H16	-3.910	0.222	-0.246
H17	-2.935	-0.998	-1.069
H18	-3.110	-1.048	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		1.3290	2.5100	3.5867	4.8996	6.0821	1.0862	1.0845	2.0867	3.2008	2.6328	3.5378	3.9518	5.2698	4.9747	6.9964	6.1000	6.3476
C2	1.3290		1.4957	2.5209	3.8805	5.0600	2.1105	2.1126	1.0895	2.1289	2.1304	2.7621	2.7371	4.1502	4.1734	5.9873	5.2301	5.2144
C3	2.5100	1.4957		1.5296	2.5472	3.9080	2.7761	3.4979	2.2003	1.0983	1.0953	2.1534	2.1572	2.7671	2.7707	4.7169	4.2309	4.2305
C4	3.5867	2.5209	1.5296		1.5235	2.5394	3.8986	4.4694	2.8469	2.1474	2.1613	1.0959	1.0971	2.1494	2.1498	3.4918	2.8048	2.8072
C5	4.8996	3.8805	2.5472	1.5235		1.5221	5.0128	5.8659	4.2615	2.7513	2.7913	2.1554	2.1517	1.0963	1.0962	2.1753	2.1707	2.1707
C6	6.0821	5.0600	3.9080	2.5394	1.5221		6.2489	6.9684	5.2767	4.1724	4.2087	2.7726	2.7643	2.1536	2.1532	1.0929	1.0938	1.0939
H7	1.0862	2.1105	2.7761	3.8986	5.0128	6.2489		1.8476	3.0671	3.5108	2.4423	3.7619	4.5089	5.4395	4.8469	7.0785	6.2083	6.6869
H8	1.0845	2.1126	3.4979	4.4694	5.8659	6.9684	1.8476		2.4285	4.1129	3.7148	4.3520	4.6628	6.2324	6.0109	7.9297	6.9420	7.1394
H9	2.0867	1.0895	2.2003	2.8469	4.2615	5.2767	3.0671	2.4285		2.5527	3.0847	3.1663	2.6193	4.4364	4.7852	6.2522	5.5018	5.2027
H10	3.2008	2.1289	1.0983	2.1474	2.7513	4.1724	3.5108	4.1129	2.5527		1.7581	3.0522	2.5060	2.5162	3.0668	4.8484	4.7365	4.3988
H11	2.6328	2.1304	1.0953	2.1613	2.7913	4.2087	2.4423	3.7148	3.0847	1.7581		2.5024	3.0639	3.1085	2.5650	4.8905	4.4291	4.7680
H12	3.5378	2.7621	2.1534	1.0959	2.1554	2.7726	3.7619	4.3520	3.1663	3.0522	2.5024		1.7528	3.0574	2.5054	3.7767	2.5906	3.1343
H13	3.9518	2.7371	2.1572	1.0971	2.1517	2.7643	4.5089	4.6628	2.6193	2.5060	3.0639	1.7528		2.5031	3.0554	3.7701	3.1221	2.5836
H14	5.2698	4.1502	2.7671	2.1494	1.0963	2.1536	5.4395	6.2324	4.4364	2.5162	3.1085	3.0574	2.5031		1.7518	2.4981	3.0708	2.5167
H15	4.9747	4.1734	2.7707	2.1498	1.0962	2.1532	4.8469	6.0109	4.7852	3.0668	2.5650	2.5054	3.0554	1.7518		2.4956	2.5184	3.0704
H16	6.9964	5.9873	4.7169	3.4918	2.1753	1.0929	7.0785	7.9297	6.2522	4.8484	4.8905	3.7767	3.7701	2.4981	2.4956		1.7658	1.7658
H17	6.1000	5.2301	4.2309	2.8048	2.1707	1.0938	6.2083	6.9420	5.5018	4.7365	4.4291	2.5906	3.1221	3.0708	2.5184	1.7658		1.7644
H18	6.3476	5.2144	4.2305	2.8072	2.1707	1.0939	6.6869	7.1394	5.2027	4.3988	4.7680	3.1343	2.5836	2.5167	3.0704	1.7658	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	125.292	C1	C2	H9	118.934
C2	C1	H7	121.485	C2	C1	H8	121.843
C2	C3	C4	112.866	C2	C3	H10	109.350
C2	C3	H11	109.650	C3	C2	H9	115.770
C3	C4	C5	113.089	C3	C4	H12	109.096
C3	C4	H13	109.316	C4	C3	H10	108.488
C4	C3	H11	109.740	C4	C5	C6	112.986
C4	C5	H14	109.173	C4	C5	H15	109.212
C5	C4	H12	109.669	C5	C4	H13	109.310
C5	C6	H16	111.528	C5	C6	H17	111.101
C5	C6	H18	111.100	C6	C5	H14	109.596
C6	C5	H15	109.572	H7	C1	H8	116.672
H10	C3	H11	106.542	H12	C4	H13	106.124
H14	C5	H15	106.066	H16	C6	H17	107.706
H16	C6	H18	107.707	H17	C6	H18	107.514

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.373
2	C	-0.071
3	C	-0.346
4	C	-0.296
5	C	-0.298
6	C	-0.489
7	H	0.151
8	H	0.155
9	H	0.147
10	H	0.162
11	H	0.158
12	H	0.160
13	H	0.151
14	H	0.153
15	H	0.154
16	H	0.162
17	H	0.160
18	H	0.159

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

	x	y	z	Total
	-0.365	0.053	0.106	0.384
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.283	-0.855	-0.452
y	-0.855	-39.930	-1.100
z	-0.452	-1.100	-38.654

Traceless
	x	y	z
x	-0.991	-0.855	-0.452
y	-0.855	-0.461	-1.100
z	-0.452	-1.100	1.452

Polar
3z²-r²	2.904
x²-y²	-0.353
xy	-0.855
xz	-0.452
yz	-1.100

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

	x	y	z
x	12.260	-0.481	-1.120
y	-0.481	7.807	-0.555
z	-1.120	-0.555	8.409

<r²> (average value of r²) Å²

<r²>	283.446
(<r²>)^1/2	16.836

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

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

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