CCCBDB calculation results Page

using model chemistry: BLYP/3-21G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at BLYP/3-21G

Rotational Constants (cm^-1) from geometry optimized at BLYP/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-234.412193
Energy at 298.15K	-234.424373
HF Energy	-234.412193
Nuclear repulsion energy	227.495311

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3072	3055	66.14
2	A	3054	3037	7.89
3	A	3041	3024	33.55
4	A	3032	3015	43.17
5	A	3029	3012	38.96
6	A	3013	2996	2.25
7	A	2994	2977	7.80
8	A	2989	2972	23.72
9	A	2967	2951	40.05
10	A	2966	2949	10.55
11	A	2957	2941	27.67
12	A	2943	2927	20.47
13	A	1665	1656	0.80
14	A	1537	1529	5.52
15	A	1532	1524	7.25
16	A	1526	1517	5.54
17	A	1520	1512	4.80
18	A	1518	1510	1.33
19	A	1505	1497	0.64
20	A	1431	1423	8.23
21	A	1423	1415	2.38
22	A	1422	1414	4.44
23	A	1353	1346	1.49
24	A	1329	1322	0.11
25	A	1310	1303	1.69
26	A	1295	1287	0.96
27	A	1264	1257	0.43
28	A	1163	1157	2.87
29	A	1098	1092	2.57
30	A	1069	1063	0.02
31	A	1064	1058	1.04
32	A	995	990	4.88
33	A	982	977	0.82
34	A	961	956	7.02
35	A	897	893	1.77
36	A	873	869	9.28
37	A	855	850	3.63
38	A	750	746	2.70
39	A	700	696	34.95
40	A	572	568	8.72
41	A	461	459	1.02
42	A	358	356	0.04
43	A	288	287	0.04
44	A	241	240	0.00
45	A	198	197	0.03
46	A	138	137	0.34
47	A	91	91	0.02
48	A	53	53	0.15

Unscaled Zero Point Vibrational Energy (zpe) 35745.2 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 35548.6 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 BLYP/3-21G

A	B	C
0.27388	0.04874	0.04488

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.494	0.964	-0.074
C2	2.016	-0.479	-0.149
C3	0.786	-0.948	0.139
C4	-0.435	-0.152	0.575
C5	-1.598	-0.252	-0.470
C6	-2.870	0.515	-0.007
H7	1.697	1.649	0.250
H8	3.337	1.056	0.635
H9	2.862	1.303	-1.061
H10	2.781	-1.197	-0.469
H11	0.608	-2.026	0.034
H12	-0.182	0.911	0.727
H13	-0.805	-0.544	1.542
H14	-1.244	0.152	-1.434
H15	-1.845	-1.318	-0.632
H16	-3.676	0.429	-0.755
H17	-3.241	0.110	0.950
H18	-2.645	1.586	0.137

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5215	2.5726	3.2006	4.2872	5.3823	1.0998	1.1060	1.1059	2.2153	3.5368	2.7934	3.9711	4.0589	4.9333	6.2299	5.8878	5.1806
C2	1.5215		1.3476	2.5766	3.6355	4.9873	2.1883	2.1716	2.1724	1.0968	2.1002	2.7436	3.2898	3.5598	3.9800	5.7953	5.4027	5.1057
C3	2.5726	1.3476		1.5219	2.5574	3.9402	2.7548	3.2821	3.2886	2.0999	1.0975	2.1767	2.1598	2.7935	2.7661	4.7544	4.2420	4.2656
C4	3.2006	2.5766	1.5219		1.5665	2.5901	2.8096	3.9615	3.9572	3.5389	2.2124	1.1024	1.1079	2.1863	2.1913	3.5506	2.8429	2.8450
C5	4.2872	3.6355	2.5574	1.5665		1.5549	3.8719	5.2243	4.7603	4.4797	2.8754	2.1888	2.1826	1.1039	1.1053	2.2048	2.2010	2.2005
C6	5.3823	4.9873	3.9402	2.5901	1.5549		4.7121	6.2634	5.8803	5.9217	4.3069	2.8141	2.7903	2.1931	2.1903	1.1030	1.1039	1.1037
H7	1.0998	2.1883	2.7548	2.8096	3.8719	4.7121		1.7865	1.7872	3.1291	3.8394	2.0743	3.5695	3.7043	4.7033	5.6002	5.2195	4.3438
H8	1.1060	2.1716	3.2821	3.9615	5.2243	6.2634	1.7865		1.7780	2.5698	4.1606	3.5234	4.5325	5.1070	5.8387	7.1769	6.6536	6.0265
H9	1.1059	2.1724	3.2886	3.9572	4.7603	5.8803	1.7872	1.7780		2.5699	4.1666	3.5515	4.8613	4.2800	5.4038	6.6028	6.5353	5.6428
H10	2.2153	1.0968	2.0999	3.5389	4.4797	5.9217	3.1291	2.5698	2.5699		2.3795	3.8272	4.1628	4.3525	4.6298	6.6641	6.3231	6.1278
H11	3.5368	2.1002	1.0975	2.2124	2.8754	4.3069	3.8394	4.1606	4.1666	2.3795		3.1190	2.5431	3.2135	2.6382	5.0000	4.4961	4.8620
H12	2.7934	2.7436	2.1767	1.1024	2.1888	2.8141	2.0743	3.5234	3.5515	3.8272	3.1190		1.7804	2.5242	3.0944	3.8257	3.1702	2.6214
H13	3.9711	3.2898	2.1598	1.1079	2.1826	2.7903	3.5695	4.5325	4.8613	4.1628	2.5431	1.7804		3.0879	2.5310	3.8037	2.5911	3.1462
H14	4.0589	3.5598	2.7935	2.1863	1.1039	2.1931	3.7043	5.1070	4.2800	4.3525	3.2135	2.5242	3.0879		1.7787	2.5401	3.1102	2.5471
H15	4.9333	3.9800	2.7661	2.1913	1.1053	2.1903	4.7033	5.8387	5.4038	4.6298	2.6382	3.0944	2.5310	1.7787		2.5335	2.5472	3.1082
H16	6.2299	5.7953	4.7544	3.5506	2.2048	1.1030	5.6002	7.1769	6.6028	6.6641	5.0000	3.8257	3.8037	2.5401	2.5335		1.7883	1.7878
H17	5.8878	5.4027	4.2420	2.8429	2.2010	1.1039	5.2195	6.6536	6.5353	6.3231	4.4961	3.1702	2.5911	3.1102	2.5472	1.7883		1.7874
H18	5.1806	5.1057	4.2656	2.8450	2.2005	1.1037	4.3438	6.0265	5.6428	6.1278	4.8620	2.6214	3.1462	2.5471	3.1082	1.7878	1.7874

picture of (Z)-hex-2-ene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.337	C1	C2	H10	114.596
C2	C1	H7	112.192	C2	C1	H8	110.485
C2	C1	H9	110.553	C2	C3	C4	127.667
C2	C3	H11	118.038	C3	C2	H10	118.065
C3	C4	C5	111.794	C3	C4	H12	111.066
C3	C4	H13	109.413	C4	C3	H11	114.279
C4	C5	C6	112.150	C4	C5	H14	108.669
C4	C5	H15	108.976	C5	C4	H12	108.945
C5	C4	H13	108.166	C5	C6	H16	110.953
C5	C6	H17	110.609	C5	C6	H18	110.577
C6	C5	H14	109.980	C6	C5	H15	109.685
H7	C1	H8	108.181	H7	C1	H9	108.248
H8	C1	H9	106.999	H12	C4	H13	107.312
H14	C5	H16	94.388	H16	C6	H17	108.259
H16	C6	H18	108.222	H17	C6	H18	108.122

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.577
2	C	-0.146
3	C	-0.126
4	C	-0.401
5	C	-0.336
6	C	-0.518
7	H	0.187
8	H	0.188
9	H	0.187
10	H	0.157
11	H	0.154
12	H	0.179
13	H	0.180
14	H	0.180
15	H	0.171
16	H	0.174
17	H	0.173
18	H	0.173

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

	x	y	z	Total
	-0.053	0.205	-0.031	0.214
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.640	0.753	-0.681
y	0.753	-38.987	0.140
z	-0.681	0.140	-41.093

Traceless
	x	y	z
x	1.400	0.753	-0.681
y	0.753	0.879	0.140
z	-0.681	0.140	-2.280

Polar
3z²-r²	-4.559
x²-y²	0.348
xy	0.753
xz	-0.681
yz	0.140

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

	x	y	z
x	12.478	0.694	-0.716
y	0.694	8.653	0.028
z	-0.716	0.028	6.924

<r²> (average value of r²) Å²

<r²>	266.310
(<r²>)^1/2	16.319

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All results from a given calculation for C6H12 ((Z)-hex-2-ene)

using model chemistry: BLYP/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)