CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-234.107156
Energy at 298.15K	-234.119919
HF Energy	-234.107156
Nuclear repulsion energy	227.584472

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 HF/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3424	3083	41.53
2	A	3335	3003	15.44
3	A	3318	2988	37.09
4	A	3273	2947	172.57
5	A	3269	2943	83.37
6	A	3257	2932	27.16
7	A	3235	2913	7.95
8	A	3220	2899	4.51
9	A	3196	2877	52.13
10	A	3192	2874	105.59
11	A	3188	2870	9.28
12	A	3182	2865	35.77
13	A	1836	1653	19.36
14	A	1660	1494	13.25
15	A	1648	1484	2.14
16	A	1647	1483	9.82
17	A	1645	1481	1.13
18	A	1641	1477	3.15
19	A	1596	1437	3.39
20	A	1565	1409	6.11
21	A	1535	1382	0.74
22	A	1497	1348	0.24
23	A	1452	1308	0.55
24	A	1440	1297	0.09
25	A	1433	1290	0.54
26	A	1417	1276	0.14
27	A	1369	1232	0.22
28	A	1316	1185	0.63
29	A	1233	1110	3.97
30	A	1161	1045	5.83
31	A	1153	1038	0.57
32	A	1136	1023	1.98
33	A	1103	993	10.25
34	A	1101	992	86.13
35	A	1027	925	3.30
36	A	1011	910	0.48
37	A	969	873	2.32
38	A	879	791	1.53
39	A	804	724	3.64
40	A	710	640	17.37
41	A	493	444	1.09
42	A	387	348	0.59
43	A	379	341	0.13
44	A	251	226	0.00
45	A	186	167	0.01
46	A	133	120	0.10
47	A	96	87	0.03
48	A	77	69	0.02

Unscaled Zero Point Vibrational Energy (zpe) 39036.5 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 35148.4 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 HF/SDD

A	B	C
0.45663	0.04113	0.04034

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

Geometric Data calculated at HF/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.102	-0.158	-0.434
C2	2.044	-0.223	0.376
C3	0.774	0.583	0.231
C4	-0.477	-0.307	0.082
C5	-1.778	0.507	-0.021
C6	-3.024	-0.380	-0.173
H7	3.128	0.504	-1.281
H8	3.973	-0.765	-0.272
H9	2.069	-0.906	1.211
H10	0.652	1.214	1.108
H11	0.856	1.244	-0.625
H12	-0.367	-0.931	-0.800
H13	-0.542	-0.981	0.933
H14	-1.884	1.130	0.863
H15	-1.711	1.184	-0.869
H16	-3.926	0.218	-0.245
H17	-2.958	-0.992	-1.068
H18	-3.133	-1.046	0.677

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	2.5311	3.6190	4.9419	6.1350	1.0757	1.0744	2.0811	3.2033	2.6547	3.5728	3.9782	5.3098	5.0153	7.0403	6.1500	6.3951
C2	1.3341		1.5105	2.5393	3.9109	5.0995	2.1101	2.1062	1.0786	2.1306	2.1374	2.7742	2.7517	4.1824	4.1989	6.0182	5.2627	5.2505
C3	2.5311	1.5105		1.5427	2.5659	3.9392	2.7986	3.5072	2.2030	1.0877	1.0851	2.1582	2.1615	2.7865	2.7840	4.7386	4.2546	4.2571
C4	3.6190	2.5393	1.5427		1.5378	2.5604	3.9388	4.4877	2.8492	2.1544	2.1640	1.0863	1.0876	2.1568	2.1564	3.5039	2.8194	2.8205
C5	4.9419	3.9109	2.5659	1.5378		1.5372	5.0650	5.8952	4.2798	2.7713	2.8006	2.1597	2.1568	1.0871	1.0870	2.1791	2.1765	2.1767
C6	6.1350	5.0995	3.9392	2.5604	1.5372		6.3129	7.0078	5.3039	4.2068	4.2300	2.7844	2.7824	2.1576	2.1572	1.0852	1.0857	1.0858
H7	1.0757	2.1101	2.7986	3.9388	5.0650	6.3129		1.8286	3.0530	3.5133	2.4783	3.8089	4.5367	5.4870	4.9040	7.1354	6.2712	6.7410
H8	1.0744	2.1062	3.5072	4.4877	5.8952	7.0078	1.8286		2.4172	4.1052	3.7257	4.3752	4.6784	6.2594	6.0386	7.9599	6.9804	7.1747
H9	2.0811	1.0786	2.2030	2.8492	4.2798	5.3039	3.0530	2.4172		2.5527	3.0772	3.1591	2.6275	4.4601	4.7945	6.2713	5.5206	5.2317
H10	3.2033	2.1306	1.0877	2.1544	2.7713	4.2068	3.5133	4.1052	2.5527		1.7453	3.0467	2.5053	2.5489	3.0816	4.8768	4.7581	4.4300
H11	2.6547	2.1374	1.0851	2.1640	2.8006	4.2300	2.4783	3.7257	3.0772	1.7453		2.5017	3.0553	3.1197	2.5791	4.9053	4.4436	4.7806
H12	3.5728	2.7742	2.1582	1.0863	2.1597	2.7844	3.8089	4.3752	3.1591	3.0467	2.5017		1.7427	3.0518	2.5068	3.7807	2.6057	3.1378
H13	3.9782	2.7517	2.1615	1.0876	2.1568	2.7824	4.5367	4.6784	2.6275	2.5053	3.0553	1.7427		2.5017	3.0498	3.7783	3.1370	2.6042
H14	5.3098	4.1824	2.7865	2.1568	1.0871	2.1576	5.4870	6.2594	4.4601	2.5489	3.1197	3.0518	2.5017		1.7421	2.4963	3.0640	2.5163
H15	5.0153	4.1989	2.7840	2.1564	1.0870	2.1572	4.9040	6.0386	4.7945	3.0816	2.5791	2.5068	3.0498	1.7421		2.4955	2.5161	3.0639
H16	7.0403	6.0182	4.7386	3.5039	2.1791	1.0852	7.1354	7.9599	6.2713	4.8768	4.9053	3.7807	3.7783	2.4963	2.4955		1.7545	1.7545
H17	6.1500	5.2627	4.2546	2.8194	2.1765	1.0857	6.2712	6.9804	5.5206	4.7581	4.4436	2.6057	3.1370	3.0640	2.5161	1.7545		1.7545
H18	6.3951	5.2505	4.2571	2.8205	2.1767	1.0858	6.7410	7.1747	5.2317	4.4300	4.7806	3.1378	2.6042	2.5163	3.0639	1.7545	1.7545

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	125.575	C1	C2	H9	118.820
C2	C1	H7	121.867	C2	C1	H8	121.599
C2	C3	C4	112.537	C2	C3	H10	109.090
C2	C3	H11	109.780	C3	C2	H9	115.604
C3	C4	C5	112.807	C3	C4	H12	109.120
C3	C4	H13	109.303	C4	C3	H10	108.741
C4	C3	H11	109.643	C4	C5	C6	112.745
C4	C5	H14	109.307	C4	C5	H15	109.280
C5	C4	H12	109.577	C5	C4	H13	109.268
C5	C6	H16	111.225	C5	C6	H17	110.987
C5	C6	H18	110.999	C6	C5	H14	109.412
C6	C5	H15	109.388	H7	C1	H8	116.534
H10	C3	H11	106.881	H12	C4	H13	106.572
H14	C5	H15	106.516	H16	C6	H17	107.842
H16	C6	H18	107.835	H17	C6	H18	107.799

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.530
2	C	-0.027
3	C	-0.366
4	C	-0.263
5	C	-0.266
6	C	-0.579
7	H	0.182
8	H	0.189
9	H	0.183
10	H	0.164
11	H	0.165
12	H	0.167
13	H	0.150
14	H	0.154
15	H	0.156
16	H	0.181
17	H	0.171
18	H	0.170

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

	x	y	z	Total
	-0.482	0.072	0.125	0.503
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.126	-1.037	-0.663
y	-1.037	-41.286	-1.442
z	-0.663	-1.442	-39.693

Traceless
	x	y	z
x	-1.637	-1.037	-0.663
y	-1.037	-0.377	-1.442
z	-0.663	-1.442	2.013

Polar
3z²-r²	4.026
x²-y²	-0.840
xy	-1.037
xz	-0.663
yz	-1.442

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

	x	y	z
x	11.665	-0.248	-1.384
y	-0.248	7.479	-0.385
z	-1.384	-0.385	8.171

<r²> (average value of r²) Å²

<r²>	287.867
(<r²>)^1/2	16.967

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

using model chemistry: HF/SDD

States and conformations

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

using model chemistry: HF/SDD

States and conformations

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