CCCBDB calculation results Page

using model chemistry: LSDA/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 LSDA/3-21G*

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

Geometric Data calculated at LSDA/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/3-21G*

	hartrees
Energy at 0K	-233.253507
Energy at 298.15K	-233.265800
HF Energy	-233.253507
Nuclear repulsion energy	231.160948

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 LSDA/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	3034	31.39
2	A	3069	3014	6.99
3	A	3067	3011	19.32
4	A	3058	3003	27.93
5	A	3056	3001	7.19
6	A	3027	2973	10.00
7	A	3027	2972	5.98
8	A	3005	2951	7.90
9	A	2979	2926	29.18
10	A	2975	2922	6.49
11	A	2971	2918	14.17
12	A	2952	2899	13.43
13	A	1718	1687	0.80
14	A	1505	1478	13.53
15	A	1500	1473	14.37
16	A	1494	1467	13.48
17	A	1488	1461	0.50
18	A	1484	1457	11.54
19	A	1467	1440	1.97
20	A	1413	1388	7.99
21	A	1398	1373	10.38
22	A	1395	1370	18.12
23	A	1339	1315	1.23
24	A	1312	1289	0.27
25	A	1287	1263	1.47
26	A	1279	1256	1.91
27	A	1246	1224	0.86
28	A	1163	1142	5.09
29	A	1109	1089	5.11
30	A	1069	1050	2.74
31	A	1062	1043	1.23
32	A	1056	1037	0.27
33	A	1012	994	12.46
34	A	985	967	0.52
35	A	930	913	6.56
36	A	903	887	12.22
37	A	875	859	6.37
38	A	752	739	4.67
39	A	705	693	47.96
40	A	578	567	12.84
41	A	476	468	1.87
42	A	369	362	0.12
43	A	306	301	0.06
44	A	256	252	0.01
45	A	200	197	0.05
46	A	149	146	0.57
47	A	100	98	0.02
48	A	50	49	0.24

Unscaled Zero Point Vibrational Energy (zpe) 35853.0 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 35207.6 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 LSDA/3-21G*

A	B	C
0.27906	0.05121	0.04701

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.418	0.952	-0.076
C2	1.982	-0.471	-0.146
C3	0.766	-0.941	0.147
C4	-0.424	-0.142	0.559
C5	-1.560	-0.260	-0.460
C6	-2.795	0.507	-0.011
H7	1.598	1.618	0.240
H8	3.254	1.074	0.640
H9	2.786	1.302	-1.060
H10	2.754	-1.186	-0.464
H11	0.582	-2.021	0.047
H12	-0.163	0.927	0.684
H13	-0.800	-0.498	1.541
H14	-1.200	0.118	-1.436
H15	-1.806	-1.332	-0.603
H16	-3.617	0.424	-0.743
H17	-3.157	0.122	0.960
H18	-2.556	1.579	0.119

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4902	2.5224	3.1105	4.1770	5.2324	1.1032	1.1072	1.1071	2.1988	3.4967	2.6905	3.8832	3.9548	4.8305	6.0948	5.7310	5.0179
C2	1.4902		1.3362	2.5282	3.5626	4.8777	2.1594	2.1505	2.1512	1.0991	2.0976	2.6914	3.2541	3.4843	3.9109	5.7012	5.2899	4.9871
C3	2.5224	1.3362		1.4907	2.4983	3.8466	2.6926	3.2396	3.2510	2.0943	1.1004	2.1539	2.1432	2.7370	2.7066	4.6753	4.1445	4.1696
C4	3.1105	2.5282	1.4907		1.5313	2.5235	2.6993	3.8740	3.8740	3.4975	2.1916	1.1076	1.1112	2.1565	2.1624	3.4945	2.7752	2.7756
C5	4.1770	3.5626	2.4983	1.5313		1.5211	3.7410	5.1155	4.6577	4.4123	2.8188	2.1616	2.1543	1.1068	1.1085	2.1855	2.1709	2.1704
C6	5.2324	4.8777	3.8466	2.5235	1.5211		4.5381	6.1098	5.7340	5.8186	4.2183	2.7545	2.7201	2.1732	2.1703	1.1039	1.1061	1.1059
H7	1.1032	2.1594	2.6926	2.6993	3.7410	4.5381		1.7880	1.7892	3.1141	3.7835	1.9426	3.4533	3.5906	4.5824	5.4395	5.0364	4.1564
H8	1.1072	2.1505	3.2396	3.8740	5.1155	6.1098	1.7880		1.7777	2.5654	4.1320	3.4197	4.4408	5.0065	5.7386	7.0385	6.4887	5.8552
H9	1.1071	2.1512	3.2510	3.8740	4.6577	5.7340	1.7892	1.7777		2.5590	4.1389	3.4460	4.7824	4.1759	5.3133	6.4708	6.3869	5.4780
H10	2.1988	1.0991	2.0943	3.4975	4.4123	5.8186	3.1141	2.5654	2.5590		2.3826	3.7802	4.1386	4.2756	4.5636	6.5766	6.2190	6.0153
H11	3.4967	2.0976	1.1004	2.1916	2.8188	4.2183	3.7835	4.1320	4.1389	2.3826		3.1067	2.5417	3.1547	2.5683	4.9222	4.4048	4.7763
H12	2.6905	2.6914	2.1539	1.1076	2.1616	2.7545	1.9426	3.4197	3.4460	3.7802	3.1067		1.7820	2.4949	3.0754	3.7711	3.1129	2.5444
H13	3.8832	3.2541	2.1432	1.1112	2.1543	2.7201	3.4533	4.4408	4.7824	4.1386	2.5417	1.7820		3.0669	2.5107	3.7420	2.5051	3.0698
H14	3.9548	3.4843	2.7370	2.1565	1.1068	2.1732	3.5906	5.0065	4.1759	4.2756	3.1547	2.4949	3.0669		1.7783	2.5321	3.0936	2.5279
H15	4.8305	3.9109	2.7066	2.1624	1.1085	2.1703	4.5824	5.7386	5.3133	4.5636	2.5683	3.0754	2.5107	1.7783		2.5263	2.5267	3.0916
H16	6.0948	5.7012	4.6753	3.4945	2.1855	1.1039	5.4395	7.0385	6.4708	6.5766	4.9222	3.7711	3.7420	2.5321	2.5263		1.7903	1.7896
H17	5.7310	5.2899	4.1445	2.7752	2.1709	1.1061	5.0364	6.4887	6.3869	6.2190	4.4048	3.1129	2.5051	3.0936	2.5267	1.7903		1.7865
H18	5.0179	4.9871	4.1696	2.7756	2.1704	1.1059	4.1564	5.8552	5.4780	6.0153	4.7763	2.5444	3.0698	2.5279	3.0916	1.7896	1.7865

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	126.282	C1	C2	H10	115.418
C2	C1	H7	111.879	C2	C1	H8	110.916
C2	C1	H9	110.979	C2	C3	C4	126.760
C2	C3	H11	118.512	C3	C2	H10	118.298
C3	C4	C5	111.518	C3	C4	H12	111.130
C3	C4	H13	110.061	C4	C3	H11	114.689
C4	C5	C6	111.530	C4	C5	H14	108.593
C4	C5	H15	108.949	C5	C4	H12	108.939
C5	C4	H13	108.174	C5	C6	H16	111.744
C5	C6	H17	110.449	C5	C6	H18	110.418
C6	C5	H14	110.588	C6	C5	H15	110.257
H7	C1	H8	107.975	H7	C1	H9	108.092
H8	C1	H9	106.798	H12	C4	H13	106.864
H14	C5	H16	94.863	H16	C6	H17	108.208
H16	C6	H18	108.157	H17	C6	H18	107.735

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.692
2	C	-0.183
3	C	-0.155
4	C	-0.479
5	C	-0.417
6	C	-0.627
7	H	0.219
8	H	0.229
9	H	0.228
10	H	0.196
11	H	0.191
12	H	0.209
13	H	0.219
14	H	0.220
15	H	0.209
16	H	0.213
17	H	0.210
18	H	0.210

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

	x	y	z	Total
	-0.032	0.224	-0.054	0.232
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.994	0.825	-0.806
y	0.825	-38.568	0.138
z	-0.806	0.138	-40.916

Traceless
	x	y	z
x	1.748	0.825	-0.806
y	0.825	0.887	0.138
z	-0.806	0.138	-2.635

Polar
3z²-r²	-5.270
x²-y²	0.574
xy	0.825
xz	-0.806
yz	0.138

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

	x	y	z
x	12.247	0.731	-0.739
y	0.731	8.665	0.023
z	-0.739	0.023	6.944

<r²> (average value of r²) Å²

<r²>	255.652
(<r²>)^1/2	15.989

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

using model chemistry: LSDA/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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