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 HF/STO-3G

	hartrees
Energy at 0K	-608.244212
Energy at 298.15K	-608.251279
HF Energy	-608.244212
Nuclear repulsion energy	204.677062

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3756	3067	0.44
2	A'	3724	3041	6.74
3	A'	3698	3020	22.88
4	A'	3594	2935	0.30
5	A'	3561	2908	1.16
6	A'	2113	1726	2.00
7	A'	1824	1490	4.09
8	A'	1776	1450	1.35
9	A'	1727	1410	5.76
10	A'	1572	1284	52.92
11	A'	1541	1258	3.19
12	A'	1517	1239	0.55
13	A'	1309	1069	2.37
14	A'	1217	993	7.00
15	A'	1080	882	3.86
16	A'	880	718	18.72
17	A'	668	546	3.17
18	A'	373	304	1.25
19	A'	186	152	1.73
20	A"	3729	3044	0.25
21	A"	3710	3029	0.07
22	A"	1817	1483	2.54
23	A"	1395	1139	0.07
24	A"	1281	1046	0.03
25	A"	1207	986	16.03
26	A"	1107	904	0.28
27	A"	860	703
28	A"	267	218	3.01
29	A"	181	148	0.06
30	A"	73	60	2.05

Unscaled Zero Point Vibrational Energy (zpe) 25872.1 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 21124.6 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 HF/STO-3G

A	B	C
0.34487	0.05985	0.05198

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.331	0.287	0.000
C2	0.000	1.032	0.000
C3	1.197	0.500	0.000
C4	2.488	1.302	0.000
Cl5	-1.172	-1.521	0.000
H6	-1.918	0.549	0.884
H7	-1.918	0.549	-0.884
H8	-0.129	2.108	0.000
H9	1.310	-0.578	0.000
H10	2.287	2.369	0.000
H11	3.083	1.062	0.878
H12	3.083	1.062	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5252	2.5370	3.9517	1.8151	1.0925	1.0925	2.1818	2.7796	4.1740	4.5673	4.5673
C2	1.5252		1.3092	2.5025	2.8083	2.1660	2.1660	1.0842	2.0752	2.6490	3.2061	3.2061
C3	2.5370	1.3092		1.5198	3.1134	3.2376	3.2376	2.0837	1.0841	2.1630	2.1554	2.1554
C4	3.9517	2.5025	1.5198		4.6217	4.5559	4.5559	2.7381	2.2183	1.0853	1.0880	1.0880
Cl5	1.8151	2.8083	3.1134	4.6217		2.3707	2.3707	3.7755	2.6549	5.2045	5.0541	5.0541
H6	1.0925	2.1660	3.2376	4.5559	2.3707		1.7682	2.5322	3.5311	4.6658	5.0271	5.3270
H7	1.0925	2.1660	3.2376	4.5559	2.3707	1.7682		2.5322	3.5311	4.6658	5.3270	5.0271
H8	2.1818	1.0842	2.0837	2.7381	3.7755	2.5322	2.5322		3.0471	2.4298	3.4908	3.4908
H9	2.7796	2.0752	1.0841	2.2183	2.6549	3.5311	3.5311	3.0471		3.1041	2.5696	2.5696
H10	4.1740	2.6490	2.1630	1.0853	5.2045	4.6658	4.6658	2.4298	3.1041		1.7648	1.7648
H11	4.5673	3.2061	2.1554	1.0880	5.0541	5.0271	5.3270	3.4908	2.5696	1.7648		1.7563
H12	4.5673	3.2061	2.1554	1.0880	5.0541	5.3270	5.0271	3.4908	2.5696	1.7648	1.7563

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	126.864	C1	C2	H8	112.368
C2	C1	Cl5	114.154	C2	C1	H6	110.588
C2	C1	H7	110.588	C2	C3	C4	124.229
C2	C3	H9	119.944	C3	C2	H8	120.767
C3	C4	H10	111.160	C3	C4	H11	110.387
C3	C4	H12	110.387	C4	C3	H9	115.827
Cl5	C1	H6	106.591	Cl5	C1	H7	106.591
H6	C1	H7	108.042	H10	C4	H11	108.587
H10	C4	H12	108.587	H11	C4	H12	107.634

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.059
2	C	-0.066
3	C	-0.046
4	C	-0.184
5	Cl	-0.188
6	H	0.097
7	H	0.097
8	H	0.064
9	H	0.078
10	H	0.066
11	H	0.070
12	H	0.070

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

	x	y	z	Total
	0.305	2.382	0.000	2.402
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.745	-2.831	0.000
y	-2.831	-38.057	0.000
z	0.000	0.000	-36.221

Traceless
	x	y	z
x	3.394	-2.831	0.000
y	-2.831	-3.074	0.000
z	0.000	0.000	-0.320

Polar
3z²-r²	-0.640
x²-y²	4.312
xy	-2.831
xz	0.000
yz	0.000

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

	x	y	z
x	5.228	-0.139	0.000
y	-0.139	4.653	0.000
z	0.000	0.000	1.952

<r²> (average value of r²) Å²

<r²>	209.735
(<r²>)^1/2	14.482

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-608.246676
Energy at 298.15K	-608.253779
HF Energy	-608.246676
Nuclear repulsion energy	200.584182

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3757	3068	0.33
2	A	3740	3054	1.43
3	A	3728	3044	0.19
4	A	3723	3040	7.94
5	A	3699	3020	22.88
6	A	3610	2947	0.56
7	A	3562	2908	0.81
8	A	2092	1708	8.55
9	A	1822	1487	4.30
10	A	1814	1482	3.02
11	A	1769	1444	0.85
12	A	1726	1409	7.42
13	A	1575	1286	13.06
14	A	1548	1264	2.26
15	A	1507	1230	54.68
16	A	1398	1141	0.60
17	A	1305	1065	2.53
18	A	1280	1045	0.04
19	A	1252	1022	4.98
20	A	1210	988	13.64
21	A	1110	907	3.17
22	A	1030	841	3.17
23	A	974	795	26.06
24	A	873	713	23.18
25	A	555	453	2.13
26	A	400	327	2.77
27	A	305	249	1.40
28	A	199	163	1.02
29	A	162	133	1.40
30	A	83	68	0.81

Unscaled Zero Point Vibrational Energy (zpe) 25903.2 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 21150.0 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/STO-3G

A	B	C
0.46982	0.04908	0.04719

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.792	0.854	0.061
C2	0.540	0.243	0.450
C3	1.579	0.203	-0.352
C4	2.928	-0.394	0.013
Cl5	-2.091	-0.422	-0.078
H6	-1.145	1.562	0.813
H7	-0.737	1.353	-0.906
H8	0.588	-0.172	1.449
H9	1.507	0.621	-1.351
H10	2.917	-0.791	1.023
H11	3.183	-1.198	-0.674
H12	3.708	0.361	-0.057

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5163	2.4928	3.9234	1.8263	1.0914	1.0898	2.2097	2.7082	4.1695	4.5335	4.5288
C2	1.5163		1.3125	2.5091	2.7649	2.1710	2.1687	1.0829	2.0789	2.6542	3.2131	3.2106
C3	2.4928	1.3125		1.5194	3.7328	3.2595	2.6445	2.0894	1.0856	2.1605	2.1543	2.1559
C4	3.9234	2.5091	1.5194		5.0196	4.5885	4.1625	2.7542	2.2154	1.0852	1.0880	1.0880
Cl5	1.8263	2.7649	3.7328	5.0196		2.3713	2.3812	3.0936	3.9569	5.1408	5.3643	5.8522
H6	1.0914	2.1710	3.2595	4.5885	2.3713		1.7790	2.5330	3.5503	4.6991	5.3446	5.0754
H7	1.0898	2.1687	2.6445	4.1625	2.3812	1.7790		3.1030	2.4023	4.6550	4.6832	4.6336
H8	2.2097	1.0829	2.0894	2.7542	3.0936	2.5330	3.1030		3.0520	2.4471	3.5063	3.5055
H9	2.7082	2.0789	1.0856	2.2154	3.9569	3.5503	2.4023	3.0520		3.1010	2.5646	2.5671
H10	4.1695	2.6542	2.1605	1.0852	5.1408	4.6991	4.6550	2.4471	3.1010		1.7651	1.7655
H11	4.5335	3.2131	2.1543	1.0880	5.3643	5.3446	4.6832	3.5063	2.5646	1.7651		1.7570
H12	4.5288	3.2106	2.1559	1.0880	5.8522	5.0754	4.6336	3.5055	2.5671	1.7655	1.7570

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	123.417	C1	C2	H8	115.441
C2	C1	Cl5	111.279	C2	C1	H6	111.688
C2	C1	H7	111.594	C2	C3	C4	124.587
C2	C3	H9	119.899	C3	C2	H8	121.142
C3	C4	H10	110.998	C3	C4	H11	110.333
C3	C4	H12	110.459	C4	C3	H9	115.513
Cl5	C1	H6	105.961	Cl5	C1	H7	106.750
H6	C1	H7	109.295	H10	C4	H11	108.619
H10	C4	H12	108.654	H11	C4	H12	107.687

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.057
2	C	-0.063
3	C	-0.037
4	C	-0.184
5	Cl	-0.194
6	H	0.097
7	H	0.095
8	H	0.069
9	H	0.063
10	H	0.069
11	H	0.072
12	H	0.070

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

	x	y	z	Total
	2.345	1.556	0.083	2.816
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.159	-2.506	-0.747
y	-2.506	-35.413	-0.412
z	-0.747	-0.412	-34.890

Traceless
	x	y	z
x	-4.007	-2.506	-0.747
y	-2.506	1.611	-0.412
z	-0.747	-0.412	2.396

Polar
3z²-r²	4.792
x²-y²	-3.746
xy	-2.506
xz	-0.747
yz	-0.412

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

	x	y	z
x	6.218	0.334	-0.842
y	0.334	2.858	-0.181
z	-0.842	-0.181	3.297

<r²> (average value of r²) Å²

<r²>	230.689
(<r²>)^1/2	15.188

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

using model chemistry: HF/STO-3G

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: HF/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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