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	hartrees
Energy at 0K	-612.067520
Energy at 298.15K	-612.075141
Nuclear repulsion energy	212.538313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3432	3098	2.26
2	A'	3353	3026	0.43
3	A'	3267	2949	25.38
4	A'	3212	2899	8.01
5	A'	3206	2894	19.08
6	A'	1861	1680	33.00
7	A'	1678	1515	4.32
8	A'	1644	1484	10.66
9	A'	1598	1442	3.07
10	A'	1574	1420	10.94
11	A'	1509	1362	5.72
12	A'	1281	1157	64.34
13	A'	1192	1075	3.13
14	A'	1063	960	0.91
15	A'	911	822	11.93
16	A'	710	641	36.32
17	A'	464	419	2.60
18	A'	388	351	4.05
19	A'	276	249	0.46
20	A"	3275	2956	33.09
21	A"	3239	2923	1.64
22	A"	1673	1510	8.36
23	A"	1443	1303	0.12
24	A"	1245	1124	0.31
25	A"	1117	1008	68.20
26	A"	897	809	0.94
27	A"	781	705	0.15
28	A"	487	439	9.73
29	A"	286	258	0.06
30	A"	99	90	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	2.142	-1.080	0.000
H2	2.500	-2.103	0.000
H3	2.534	-0.586	0.881
H4	2.534	-0.586	-0.881
C5	0.604	-1.071	0.000
H6	0.234	-1.600	-0.872
H7	0.234	-1.600	0.872
C8	0.622	1.467	0.000
H9	1.692	1.514	0.000
C10	0.000	0.313	0.000
Cl11	-1.767	0.282	0.000
H12	0.091	2.396	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0836	1.0833	1.0833	1.5379	2.1612	2.1612	2.9661	2.6331	2.5556	4.1397	4.0365
H2	1.0836		1.7545	1.7545	2.1585	2.4792	2.4792	4.0336	3.7063	3.4768	4.8882	5.1035
H3	1.0833	1.7545		1.7622	2.1757	3.0640	2.5132	2.9402	2.4282	2.8294	4.4749	3.9546
H4	1.0833	1.7545	1.7622		2.1757	2.5132	3.0640	2.9402	2.4282	2.8294	4.4749	3.9546
C5	1.5379	2.1585	2.1757	2.1757		1.0849	1.0849	2.5375	2.8042	1.5100	2.7299	3.5044
H6	2.1612	2.4792	3.0640	2.5132	1.0849		1.7431	3.2119	3.5472	2.1154	2.8821	4.0925
H7	2.1612	2.4792	2.5132	3.0640	1.0849	1.7431		3.2119	3.5472	2.1154	2.8821	4.0925
C8	2.9661	4.0336	2.9402	2.9402	2.5375	3.2119	3.2119		1.0707	1.3109	2.6666	1.0705
H9	2.6331	3.7063	2.4282	2.4282	2.8042	3.5472	3.5472	1.0707		2.0749	3.6715	1.8281
C10	2.5556	3.4768	2.8294	2.8294	1.5100	2.1154	2.1154	1.3109	2.0749		1.7670	2.0848
Cl11	4.1397	4.8882	4.4749	4.4749	2.7299	2.8821	2.8821	2.6666	3.6715	1.7670		2.8138
H12	4.0365	5.1035	3.9546	3.9546	3.5044	4.0925	4.0925	1.0705	1.8281	2.0848	2.8138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.768	C1	C5	H7	109.768
C1	C5	C10	113.954	H2	C1	H3	108.131
H2	C1	H4	108.131	H2	C1	C5	109.628
H3	C1	H4	108.845	H3	C1	C5	111.008
H4	C1	C5	111.008	C5	C10	C8	128.059
C5	C10	Cl11	112.596	H6	C5	H7	106.902
H6	C5	C10	108.096	H7	C5	C10	108.096
C8	C10	Cl11	119.344	H9	C8	C10	120.872
H9	C8	H12	117.253	C10	C8	H12	121.874

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

using model chemistry: HF/3-21G*

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	CHELPG
1	C	-0.596	-0.205
2	H	0.216	0.062
3	H	0.212	0.056
4	H	0.212	0.056
5	C	-0.449	0.143
6	H	0.246	0.013
7	H	0.246	0.013
8	C	-0.410	-0.407
9	H	0.236	0.185
10	C	-0.141	0.056
11	Cl	-0.019	-0.166
12	H	0.246	0.192

	x	y	z	Total
	2.164	-0.309	0.000	2.186
CHELPG	2.230	-0.270	0.000	2.247
AIM
ESP

	x	y	z
x	8.784	0.565	0.000
y	0.565	7.835	0.000
z	0.000	0.000	4.287

<r²>	181.479
(<r²>)^1/2	13.471

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

using model chemistry: HF/3-21G*

States and conformations

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