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	hartrees
Energy at 0K	-40.600223
Energy at 298.15K	-40.607703
Nuclear repulsion energy	90.774687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3464	3122	12.52
2	A'	3369	3037	4.22
3	A'	3297	2971	73.64
4	A'	3237	2917	23.96
5	A'	3214	2897	48.65
6	A'	1850	1667	45.25
7	A'	1643	1481	4.25
8	A'	1630	1470	7.82
9	A'	1569	1415	4.54
10	A'	1555	1402	4.89
11	A'	1512	1363	14.60
12	A'	1241	1118	83.27
13	A'	1179	1063	3.07
14	A'	1099	990	3.90
15	A'	929	838	8.29
16	A'	681	613	53.96
17	A'	440	397	3.73
18	A'	368	332	4.20
19	A'	260	234	0.86
20	A"	3306	2980	111.15
21	A"	3277	2954	2.37
22	A"	1637	1476	8.93
23	A"	1403	1265	0.43
24	A"	1225	1104	1.81
25	A"	1084	977	81.98
26	A"	881	794	0.67
27	A"	759	684	0.07
28	A"	462	417	13.41
29	A"	275	248	0.10
30	A"	95	85	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.635	-1.973	0.000
H2	0.204	-2.974	0.000
H3	1.266	-1.881	0.884
H4	1.266	-1.881	-0.884
C5	-0.497	-0.924	0.000
H6	-1.134	-1.063	-0.873
H7	-1.134	-1.063	0.873
C8	1.260	0.987	0.000
H9	2.095	0.305	0.000
C10	0.000	0.514	0.000
Cl11	-1.375	1.729	0.000
H12	1.472	2.042	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0895	1.0896	1.0896	1.5440	2.1724	2.1724	3.0249	2.7051	2.5676	4.2127	4.1016
H2	1.0895		1.7614	1.7614	2.1665	2.4899	2.4899	4.0986	3.7844	3.4941	4.9604	5.1736
H3	1.0896	1.7614		1.7674	2.1924	3.0843	2.5354	3.0010	2.4991	2.8503	4.5596	4.0270
H4	1.0896	1.7614	1.7674		2.1924	2.5354	3.0843	3.0010	2.4991	2.8503	4.5596	4.0270
C5	1.5440	2.1665	2.1924	2.1924		1.0893	1.0893	2.5952	2.8678	1.5216	2.7939	3.5598
H6	2.1724	2.4899	3.0843	2.5354	1.0893		1.7454	3.2700	3.6132	2.1300	2.9352	4.1468
H7	2.1724	2.4899	2.5354	3.0843	1.0893	1.7454		3.2700	3.6132	2.1300	2.9352	4.1468
C8	3.0249	4.0986	3.0010	3.0010	2.5952	3.2700	3.2700		1.0779	1.3453	2.7377	1.0767
H9	2.7051	3.7844	2.4991	2.4991	2.8678	3.6132	3.6132	1.0779		2.1050	3.7508	1.8457
C10	2.5676	3.4941	2.8503	2.8503	1.5216	2.1300	2.1300	1.3453	2.1050		1.8346	2.1214
Cl11	4.2127	4.9604	4.5596	4.5596	2.7939	2.9352	2.9352	2.7377	3.7508	1.8346		2.8646
H12	4.1016	5.1736	4.0270	4.0270	3.5598	4.1468	4.1468	1.0767	1.8457	2.1214	2.8646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.966	C1	C5	H7	109.966
C1	C5	C10	113.766	H2	C1	H3	107.860
H2	C1	H4	107.860	H2	C1	C5	109.497
H3	C1	H4	108.401	H3	C1	C5	111.542
H4	C1	C5	111.542	C5	C10	C8	129.604
C5	C10	Cl11	112.372	H6	C5	H7	106.474
H6	C5	C10	108.194	H7	C5	C10	108.194
C8	C10	Cl11	118.024	H9	C8	C10	120.212
H9	C8	H12	117.882	C10	C8	H12	121.906

All results from a given calculation for CH₂CClCH₂CH₃ (1-Butene, 2-chloro-)

using model chemistry: HF/CEP-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.345
2	H	0.135
3	H	0.106
4	H	0.106
5	C	0.040
6	H	0.112
7	H	0.112
8	C	-0.342
9	H	0.194
10	C	-0.257
11	Cl	-0.062
12	H	0.202

	x	y	z	Total
	1.782	-2.209	0.000	2.838
CHELPG
AIM
ESP

	x	y	z
x	9.700	-0.712	0.000
y	-0.712	7.937	0.000
z	0.000	0.000	4.133

<r²>	129.408
(<r²>)^1/2	11.376

All results from a given calculation for CH2CClCH2CH3 (1-Butene, 2-chloro-)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for CH₂CClCH₂CH₃ (1-Butene, 2-chloro-)