CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at TPSSh/6-31G

	hartrees
Energy at 0K	-616.780779
Energy at 298.15K	-616.787785
HF Energy	-616.780779
Nuclear repulsion energy	202.378059

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 TPSSh/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3065	10.86
2	A'	3133	3014	18.99
3	A'	3122	3003	23.08
4	A'	3096	2979	19.26
5	A'	3032	2917	36.23
6	A'	1759	1692	1.44
7	A'	1547	1489	12.76
8	A'	1521	1463	1.69
9	A'	1469	1413	2.96
10	A'	1372	1320	0.47
11	A'	1356	1305	21.92
12	A'	1310	1260	18.39
13	A'	1143	1100	0.96
14	A'	1073	1032	11.26
15	A'	930	895	11.68
16	A'	674	648	20.30
17	A'	561	540	14.44
18	A'	330	318	1.80
19	A'	170	164	1.56
20	A"	3156	3036	9.36
21	A"	3090	2973	28.28
22	A"	1536	1478	8.51
23	A"	1199	1154	2.46
24	A"	1105	1063	0.01
25	A"	1011	973	46.74
26	A"	953	917	1.12
27	A"	749	721	0.94
28	A"	240	231	6.41
29	A"	202	195	1.50
30	A"	91	88	1.97

Unscaled Zero Point Vibrational Energy (zpe) 22057.5 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 21221.5 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 TPSSh/6-31G

A	B	C
0.33003	0.05898	0.05100

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.325	0.349	0.000
C2	0.000	1.047	0.000
C3	1.221	0.496	0.000
C4	2.507	1.278	0.000
Cl5	-1.197	-1.538	0.000
H6	-1.915	0.576	0.891
H7	-1.915	0.576	-0.891
H8	-0.102	2.135	0.000
H9	1.309	-0.589	0.000
H10	2.325	2.358	0.000
H11	3.115	1.034	0.881
H12	3.115	1.034	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4977	2.5508	3.9430	1.8918	1.0923	1.0923	2.1644	2.7963	4.1663	4.5781	4.5781
C2	1.4977		1.3401	2.5175	2.8491	2.1642	2.1642	1.0924	2.0953	2.6691	3.2371	3.2371
C3	2.5508	1.3401		1.5047	3.1602	3.2617	3.2617	2.1064	1.0882	2.1645	2.1567	2.1567
C4	3.9430	2.5175	1.5047		4.6531	4.5653	4.5653	2.7458	2.2181	1.0949	1.0979	1.0979
Cl5	1.8918	2.8491	3.1602	4.6531		2.4040	2.4040	3.8329	2.6801	5.2522	5.0978	5.0978
H6	1.0923	2.1642	3.2617	4.5653	2.4040		1.7816	2.5518	3.5422	4.6850	5.0509	5.3527
H7	1.0923	2.1642	3.2617	4.5653	2.4040	1.7816		2.5518	3.5422	4.6850	5.3527	5.0509
H8	2.1644	1.0924	2.1064	2.7458	3.8329	2.5518	2.5518		3.0674	2.4371	3.5121	3.5121
H9	2.7963	2.0953	1.0882	2.2181	2.6801	3.5422	3.5422	3.0674		3.1169	2.5829	2.5829
H10	4.1663	2.6691	2.1645	1.0949	5.2522	4.6850	4.6850	2.4371	3.1169		1.7754	1.7754
H11	4.5781	3.2371	2.1567	1.0979	5.0978	5.0509	5.3527	3.5121	2.5829	1.7754		1.7621
H12	4.5781	3.2371	2.1567	1.0979	5.0978	5.3527	5.0509	3.5121	2.5829	1.7754	1.7621

picture of 2-Butene, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.932	C1	C2	H8	112.428
C2	C1	Cl5	113.898	C2	C1	H6	112.410
C2	C1	H7	112.410	C2	C3	C4	124.386
C2	C3	H9	118.914	C3	C2	H8	119.640
C3	C4	H10	111.765	C3	C4	H11	110.952
C3	C4	H12	110.952	C4	C3	H9	116.700
Cl5	C1	H6	104.105	Cl5	C1	H7	104.105
H6	C1	H7	109.272	H10	C4	H11	108.118
H10	C4	H12	108.118	H11	C4	H12	106.739

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.500
2	C	-0.116
3	C	-0.088
4	C	-0.503
5	Cl	-0.060
6	H	0.220
7	H	0.220
8	H	0.158
9	H	0.178
10	H	0.156
11	H	0.168
12	H	0.168

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

	x	y	z	Total
	0.433	2.506	0.000	2.543
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.491	0.375	0.000
y	0.375	8.610	0.000
z	0.000	0.000	4.494

<r²> (average value of r²) Å²

<r²>	214.260
(<r²>)^1/2	14.638

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-31G

	hartrees
Energy at 0K	-616.784696
Energy at 298.15K	-616.791673
HF Energy	-616.784696
Nuclear repulsion energy	197.766752

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 TPSSh/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3090	12.95
2	A	3180	3059	13.65
3	A	3151	3031	36.11
4	A	3131	3012	14.62
5	A	3129	3010	5.71
6	A	3090	2972	23.63
7	A	3033	2918	29.50
8	A	1731	1666	26.16
9	A	1543	1484	16.62
10	A	1534	1476	10.22
11	A	1531	1473	3.94
12	A	1466	1411	3.64
13	A	1379	1326	1.34
14	A	1369	1317	0.11
15	A	1281	1232	45.53
16	A	1222	1176	7.83
17	A	1129	1087	1.25
18	A	1119	1077	8.79
19	A	1100	1059	0.87
20	A	1025	986	41.58
21	A	972	935	12.95
22	A	894	860	5.14
23	A	826	795	7.50
24	A	590	568	98.39
25	A	498	480	2.94
26	A	332	319	12.61
27	A	278	268	1.93
28	A	207	199	1.73
29	A	154	148	2.97
30	A	91	87	0.63

Unscaled Zero Point Vibrational Energy (zpe) 22097.4 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 21259.9 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 TPSSh/6-31G

A	B	C
0.44057	0.04814	0.04612

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.737	0.905	0.014
C2	0.548	0.311	0.449
C3	1.604	0.159	-0.372
C4	2.932	-0.414	0.034
Cl5	-2.129	-0.439	-0.055
H6	-1.153	1.628	0.714
H7	-0.712	1.306	-0.998
H8	0.611	-0.007	1.488
H9	1.511	0.471	-1.413
H10	2.938	-0.709	1.088
H11	3.175	-1.298	-0.571
H12	3.741	0.310	-0.126

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4811	2.4876	3.8996	1.9358	1.0888	1.0888	2.1960	2.6982	4.1557	4.5280	4.5203
C2	1.4811		1.3464	2.5267	2.8252	2.1674	2.1614	1.0880	2.1026	2.6765	3.2454	3.2451
C3	2.4876	1.3464		1.5022	3.7938	3.3075	2.6598	2.1141	1.0911	2.1593	2.1517	2.1567
C4	3.8996	2.5267	1.5022		5.0619	4.6177	4.1601	2.7686	2.2127	1.0942	1.0980	1.0980
Cl5	1.9358	2.8252	3.7938	5.0619		2.4119	2.4377	3.1740	3.9904	5.2017	5.3977	5.9184
H6	1.0888	2.1674	3.3075	4.6177	2.4119		1.7965	2.5272	3.5998	4.7268	5.3801	5.1379
H7	1.0888	2.1614	2.6598	4.1601	2.4377	1.7965		3.1071	2.4110	4.6624	4.6985	4.6462
H8	2.1960	1.0880	2.1141	2.7686	3.1740	2.5272	3.1071		3.0742	2.4634	3.5320	3.5359
H9	2.6982	2.1026	1.0911	2.2127	3.9904	3.5998	2.4110	3.0742		3.1116	2.5707	2.5798
H10	4.1557	2.6765	2.1593	1.0942	5.2017	4.7268	4.6624	2.4634	3.1116		1.7757	1.7767
H11	4.5280	3.2454	2.1517	1.0980	5.3977	5.3801	4.6985	3.5320	2.5707	1.7757		1.7623
H12	4.5203	3.2451	2.1567	1.0980	5.9184	5.1379	4.6462	3.5359	2.5798	1.7767	1.7623

picture of 2-Butene, 1-chloro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.168	C1	C2	H8	116.642
C2	C1	Cl5	110.849	C2	C1	H6	114.124
C2	C1	H7	113.623	C2	C3	C4	124.911
C2	C3	H9	118.850	C3	C2	H8	120.190
C3	C4	H10	111.576	C3	C4	H11	110.733
C3	C4	H12	111.130	C4	C3	H9	116.239
Cl5	C1	H6	102.111	Cl5	C1	H7	103.853
H6	C1	H7	111.169	H10	C4	H11	108.198
H10	C4	H12	108.284	H11	C4	H12	106.739

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.488
2	C	-0.073
3	C	-0.094
4	C	-0.502
5	Cl	-0.107
6	H	0.220
7	H	0.213
8	H	0.166
9	H	0.154
10	H	0.166
11	H	0.175
12	H	0.170

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

	x	y	z	Total
	3.016	1.607	-0.015	3.417
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	12.164	0.325	-0.885
y	0.325	5.849	-0.145
z	-0.885	-0.145	6.247

<r²> (average value of r²) Å²

<r²>	236.427
(<r²>)^1/2	15.376

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)

using model chemistry: TPSSh/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

using model chemistry: TPSSh/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)