CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.814423
Energy at 298.15K	-235.826768
HF Energy	-235.814423
Nuclear repulsion energy	227.983433

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3119	16.27
2	A	3163	3031	5.53
3	A	3153	3022	24.17
4	A	3135	3004	38.02
5	A	3129	2999	58.43
6	A	3103	2974	43.79
7	A	3085	2957	2.70
8	A	3070	2942	4.31
9	A	3050	2923	55.45
10	A	3047	2920	48.96
11	A	3039	2912	1.71
12	A	3030	2903	11.70
13	A	1727	1655	19.39
14	A	1488	1426	8.52
15	A	1477	1415	6.61
16	A	1475	1414	2.22
17	A	1467	1406	0.76
18	A	1462	1401	3.29
19	A	1442	1381	1.04
20	A	1397	1339	3.02
21	A	1390	1332	0.55
22	A	1341	1285	0.42
23	A	1323	1268	0.76
24	A	1314	1259	0.04
25	A	1300	1246	0.25
26	A	1251	1199	1.96
27	A	1237	1186	0.11
28	A	1192	1142	0.38
29	A	1127	1080	2.60
30	A	1089	1043	0.17
31	A	1054	1010	3.86
32	A	1041	998	5.86
33	A	1023	980	10.52
34	A	953	913	33.92
35	A	944	905	11.03
36	A	919	880	2.43
37	A	908	870	1.28
38	A	789	756	1.19
39	A	727	696	3.19
40	A	651	623	11.70
41	A	456	437	1.29
42	A	360	345	0.08
43	A	353	338	0.59
44	A	241	231	0.00
45	A	174	167	0.03
46	A	121	115	0.07
47	A	86	82	0.03
48	A	71	68	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36312.0 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 34797.8 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.45498	0.04157	0.04081

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.082	-0.159	-0.436
C2	2.030	-0.217	0.381
C3	0.770	0.577	0.232
C4	-0.474	-0.302	0.078
C5	-1.767	0.499	-0.021
C6	-3.005	-0.377	-0.173
H7	3.097	0.507	-1.300
H8	3.968	-0.772	-0.272
H9	2.065	-0.903	1.233
H10	0.639	1.215	1.122
H11	0.858	1.253	-0.631
H12	-0.359	-0.932	-0.817
H13	-0.537	-0.994	0.932
H14	-1.870	1.129	0.875
H15	-1.700	1.191	-0.874
H16	-3.918	0.228	-0.242
H17	-2.944	-0.995	-1.078
H18	-3.118	-1.055	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		1.3341	2.5176	3.5959	4.9117	6.0969	1.0912	1.0893	2.0922	3.2076	2.6415	3.5475	3.9591	5.2830	4.9883	7.0135	6.1177	6.3639
C2	1.3341		1.4970	2.5232	3.8848	5.0675	2.1189	2.1187	1.0946	2.1295	2.1345	2.7665	2.7383	4.1553	4.1793	5.9966	5.2414	5.2239
C3	2.5176	1.4970		1.5310	2.5507	3.9143	2.7871	3.5073	2.2069	1.1024	1.0995	2.1570	2.1605	2.7726	2.7747	4.7243	4.2404	4.2402
C4	3.5959	2.5232	1.5310		1.5249	2.5446	3.9117	4.4796	2.8529	2.1518	2.1667	1.1002	1.1011	2.1532	2.1538	3.4993	2.8140	2.8151
C5	4.9117	3.8848	2.5507	1.5249		1.5239	5.0292	5.8793	4.2687	2.7581	2.7989	2.1597	2.1563	1.1005	1.1004	2.1788	2.1762	2.1761
C6	6.0969	5.0675	3.9143	2.5446	1.5239		6.2674	6.9842	5.2870	4.1816	4.2178	2.7792	2.7729	2.1574	2.1570	1.0974	1.0984	1.0985
H7	1.0912	2.1189	2.7871	3.9117	5.0292	6.2674		1.8587	3.0779	3.5227	2.4521	3.7742	4.5216	5.4580	4.8635	7.0991	6.2284	6.7079
H8	1.0893	2.1187	3.5073	4.4796	5.8793	6.9842	1.8587		2.4295	4.1198	3.7278	4.3636	4.6683	6.2458	6.0278	7.9484	6.9617	7.1549
H9	2.0922	1.0946	2.2069	2.8529	4.2687	5.2870	3.0779	2.4295		2.5558	3.0947	3.1749	2.6211	4.4431	4.7954	6.2646	5.5170	5.2135
H10	3.2076	2.1295	1.1024	2.1518	2.7581	4.1816	3.5227	4.1198	2.5558		1.7669	3.0602	2.5097	2.5225	3.0747	4.8576	4.7499	4.4105
H11	2.6415	2.1345	1.0995	2.1667	2.7989	4.2178	2.4521	3.7278	3.0947	1.7669		2.5075	3.0723	3.1192	2.5705	4.9002	4.4396	4.7815
H12	3.5475	2.7665	2.1570	1.1002	2.1597	2.7792	3.7742	4.3636	3.1749	3.0602	2.5075		1.7600	3.0654	2.5110	3.7868	2.5987	3.1435
H13	3.9591	2.7383	2.1605	1.1011	2.1563	2.7729	4.5216	4.6683	2.6211	2.5097	3.0723	1.7600		2.5073	3.0637	3.7813	3.1359	2.5927
H14	5.2830	4.1553	2.7726	2.1532	1.1005	2.1574	5.4580	6.2458	4.4431	2.5225	3.1192	3.0654	2.5073		1.7589	2.5008	3.0796	2.5222
H15	4.9883	4.1793	2.7747	2.1538	1.1004	2.1570	4.8635	6.0278	4.7954	3.0747	2.5705	2.5110	3.0637	1.7589		2.4990	2.5233	3.0791
H16	7.0135	5.9966	4.7243	3.4993	2.1788	1.0974	7.0991	7.9484	6.2646	4.8576	4.9002	3.7868	3.7813	2.5008	2.4990		1.7731	1.7732
H17	6.1177	5.2414	4.2404	2.8140	2.1762	1.0984	6.2284	6.9617	5.5170	4.7499	4.4396	2.5987	3.1359	3.0796	2.5233	1.7731		1.7726
H18	6.3639	5.2239	4.2402	2.8151	2.1761	1.0985	6.7079	7.1549	5.2135	4.4105	4.7815	3.1435	2.5927	2.5222	3.0791	1.7732	1.7726

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	125.470	C1	C2	H9	118.626
C2	C1	H7	121.452	C2	C1	H8	121.599
C2	C3	C4	112.876	C2	C3	H10	109.070
C2	C3	H11	109.638	C3	C2	H9	115.901
C3	C4	C5	113.170	C3	C4	H12	109.031
C3	C4	H13	109.249	C4	C3	H10	108.498
C4	C3	H11	109.830	C4	C5	C6	113.156
C4	C5	H14	109.126	C4	C5	H15	109.181
C5	C4	H12	109.655	C5	C4	H13	109.333
C5	C6	H16	111.410	C5	C6	H17	111.134
C5	C6	H18	111.121	C6	C5	H14	109.527
C6	C5	H15	109.502	H7	C1	H8	116.949
H10	C3	H11	106.732	H12	C4	H13	106.163
H14	C5	H15	106.104	H16	C6	H17	107.706
H16	C6	H18	107.707	H17	C6	H18	107.584

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.312
2	C	1.368
3	C	0.598
4	C	0.205
5	C	0.627
6	C	0.437
7	H	-0.426
8	H	-0.401
9	H	-0.598
10	H	-0.211
11	H	-0.340
12	H	-0.300
13	H	-0.336
14	H	-0.275
15	H	-0.294
16	H	-0.125
17	H	-0.115
18	H	-0.125

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

	x	y	z	Total
	-0.467	0.109	0.113	0.492
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.596	-0.909	-0.525
y	-0.909	-41.008	-1.237
z	-0.525	-1.237	-39.391

Traceless
	x	y	z
x	-1.396	-0.909	-0.525
y	-0.909	-0.515	-1.237
z	-0.525	-1.237	1.911

Polar
3z²-r²	3.822
x²-y²	-0.587
xy	-0.909
xz	-0.525
yz	-1.237

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

	x	y	z
x	14.739	-0.129	-0.844
y	-0.129	10.103	-0.143
z	-0.844	-0.143	10.137

<r²> (average value of r²) Å²

<r²>	285.220
(<r²>)^1/2	16.888

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

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