CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-235.811640
Energy at 298.15K	-235.823918
HF Energy	-235.811640
Nuclear repulsion energy	225.896010

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3128	35.66
2	A	3153	3031	7.24
3	A	3135	3014	49.11
4	A	3122	3001	88.21
5	A	3121	3000	80.24
6	A	3097	2977	46.26
7	A	3073	2954	2.85
8	A	3058	2940	5.59
9	A	3031	2914	39.54
10	A	3030	2912	95.57
11	A	3021	2904	3.33
12	A	3014	2897	17.27
13	A	1699	1634	18.83
14	A	1533	1474	17.38
15	A	1522	1463	3.45
16	A	1520	1461	11.20
17	A	1514	1455	0.78
18	A	1507	1448	3.64
19	A	1468	1412	3.60
20	A	1434	1379	10.12
21	A	1394	1340	0.51
22	A	1363	1311	0.50
23	A	1332	1281	0.64
24	A	1322	1271	0.08
25	A	1311	1260	0.42
26	A	1293	1243	0.45
27	A	1252	1204	0.55
28	A	1209	1162	0.85
29	A	1134	1090	6.66
30	A	1084	1042	0.35
31	A	1063	1021	11.58
32	A	1039	999	8.69
33	A	1034	994	0.94
34	A	984	946	88.02
35	A	946	910	5.72
36	A	934	898	1.36
37	A	907	872	3.54
38	A	809	778	1.85
39	A	747	718	7.66
40	A	650	625	16.12
41	A	456	439	1.24
42	A	357	343	0.29
43	A	351	337	0.29
44	A	228	219	0.00
45	A	171	164	0.01
46	A	115	110	0.12
47	A	85	82	0.03
48	A	66	64	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36470.1 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 35058.7 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/SDD

A	B	C
0.45560	0.04054	0.03977

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.133	-0.137	-0.429
C2	2.051	-0.239	0.371
C3	0.778	0.570	0.239
C4	-0.483	-0.315	0.061
C5	-1.789	0.508	-0.002
C6	-3.045	-0.370	-0.180
H7	3.164	0.567	-1.259
H8	4.016	-0.754	-0.278
H9	2.067	-0.964	1.191
H10	0.644	1.187	1.143
H11	0.866	1.264	-0.609
H12	-0.379	-0.912	-0.857
H13	-0.545	-1.032	0.895
H14	-1.885	1.105	0.919
H15	-1.723	1.228	-0.833
H16	-3.957	0.240	-0.224
H17	-2.987	-0.956	-1.107
H18	-3.152	-1.077	0.655

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3497	2.5475	3.6534	4.9818	6.1868	1.0893	1.0880	2.1079	3.2278	2.6713	3.6214	4.0103	5.3417	5.0606	7.1026	6.2114	6.4468
C2	1.3497		1.5137	2.5539	3.9290	5.1265	2.1327	2.1330	1.0940	2.1468	2.1508	2.8040	2.7643	4.1945	4.2244	6.0558	5.2986	5.2776
C3	2.5475	1.5137		1.5509	2.5787	3.9588	2.8172	3.5361	2.2178	1.1029	1.0995	2.1762	2.1788	2.7999	2.7999	4.7690	4.2797	4.2818
C4	3.6534	2.5539	1.5509		1.5444	2.5732	3.9779	4.5336	2.8636	2.1669	2.1822	1.1003	1.1018	2.1715	2.1717	3.5290	2.8362	2.8387
C5	4.9818	3.9290	2.5787	1.5444		1.5431	5.1100	5.9468	4.2956	2.7726	2.8258	2.1766	2.1730	1.1013	1.1011	2.1961	2.1916	2.1918
C6	6.1868	5.1265	3.9588	2.5732	1.5431		6.3711	7.0719	5.3249	4.2164	4.2599	2.8036	2.7998	2.1744	2.1740	1.0981	1.0987	1.0989
H7	1.0893	2.1327	2.8172	3.9779	5.1100	6.3711		1.8532	3.0904	3.5365	2.4882	3.8603	4.5780	5.5247	4.9503	7.2032	6.3386	6.8018
H8	1.0880	2.1330	3.5361	4.5336	5.9468	7.0719	1.8532		2.4499	4.1423	3.7561	4.4357	4.7182	6.3014	6.0975	8.0349	7.0549	7.2363
H9	2.1079	1.0940	2.2178	2.8636	4.2956	5.3249	3.0904	2.4499		2.5791	3.1058	3.1898	2.6295	4.4685	4.8232	6.3033	5.5514	5.2477
H10	3.2278	2.1468	1.1029	2.1669	2.7726	4.2164	3.5365	4.1423	2.5791		1.7679	3.0744	2.5291	2.5397	3.0837	4.8920	4.7789	4.4466
H11	2.6713	2.1508	1.0995	2.1822	2.8258	4.2599	2.4882	3.7561	3.1058	1.7679		2.5196	3.0863	3.1503	2.5990	4.9452	4.4746	4.8191
H12	3.6214	2.8040	2.1762	1.1003	2.1766	2.8036	3.8603	4.4357	3.1898	3.0744	2.5196		1.7641	3.0808	2.5281	3.8120	2.6205	3.1634
H13	4.0103	2.7643	2.1788	1.1018	2.1730	2.7998	4.5780	4.7182	2.6295	2.5291	3.0863	1.7641		2.5218	3.0789	3.8087	3.1585	2.6185
H14	5.3417	4.1945	2.7999	2.1715	1.1013	2.1744	5.5247	6.3014	4.4685	2.5397	3.1503	3.0808	2.5218		1.7631	2.5196	3.0933	2.5369
H15	5.0606	4.2244	2.7999	2.1717	1.1011	2.1740	4.9503	6.0975	4.8232	3.0837	2.5990	2.5281	3.0789	1.7631		2.5172	2.5385	3.0931
H16	7.1026	6.0558	4.7690	3.5290	2.1961	1.0981	7.2032	8.0349	6.3033	4.8920	4.9452	3.8120	3.8087	2.5196	2.5172		1.7752	1.7753
H17	6.2114	5.2986	4.2797	2.8362	2.1916	1.0987	6.3386	7.0549	5.5514	4.7789	4.4746	2.6205	3.1585	3.0933	2.5385	1.7752		1.7741
H18	6.4468	5.2776	4.2818	2.8387	2.1918	1.0989	6.8018	7.2363	5.2477	4.4466	4.8191	3.1634	2.6185	2.5369	3.0931	1.7753	1.7741

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	125.567	C1	C2	H9	118.849
C2	C1	H7	121.594	C2	C1	H8	121.724
C2	C3	C4	112.887	C2	C3	H10	109.249
C2	C3	H11	109.765	C3	C2	H9	115.584
C3	C4	C5	112.841	C3	C4	H12	109.158
C3	C4	H13	109.272	C4	C3	H10	108.297
C4	C3	H11	109.669	C4	C5	C6	112.905
C4	C5	H14	109.176	C4	C5	H15	109.212
C5	C4	H12	109.633	C5	C4	H13	109.267
C5	C6	H16	111.388	C5	C6	H17	110.993
C5	C6	H18	111.004	C6	C5	H14	109.491
C6	C5	H15	109.477	H7	C1	H8	116.682
H10	C3	H11	106.778	H12	C4	H13	106.469
H14	C5	H15	106.368	H16	C6	H17	107.817
H16	C6	H18	107.814	H17	C6	H18	107.661

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.579
2	C	-0.029
3	C	-0.402
4	C	-0.309
5	C	-0.301
6	C	-0.646
7	H	0.210
8	H	0.204
9	H	0.202
10	H	0.175
11	H	0.184
12	H	0.187
13	H	0.168
14	H	0.172
15	H	0.177
16	H	0.199
17	H	0.195
18	H	0.193

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

	x	y	z	Total
	-0.498	0.070	0.149	0.524
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.977	-0.976	-0.563
y	-0.976	-39.978	-1.481
z	-0.563	-1.481	-38.771

Traceless
	x	y	z
x	-1.603	-0.976	-0.563
y	-0.976	-0.104	-1.481
z	-0.563	-1.481	1.707

Polar
3z²-r²	3.414
x²-y²	-0.999
xy	-0.976
xz	-0.563
yz	-1.481

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

	x	y	z
x	12.337	-0.238	-1.198
y	-0.238	7.740	-0.414
z	-1.198	-0.414	8.151

<r²> (average value of r²) Å²

<r²>	290.921
(<r²>)^1/2	17.056

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

using model chemistry: B3LYP/SDD

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/SDD

States and conformations

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