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	hartrees
Energy at 0K	-616.766759
Energy at 298.15K	-616.774053
Nuclear repulsion energy	212.488975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3137	3.37
2	A'	3169	3051	0.81
3	A'	3122	3005	26.50
4	A'	3047	2934	23.40
5	A'	3038	2925	14.75
6	A'	1715	1651	48.55
7	A'	1523	1466	5.91
8	A'	1484	1429	10.21
9	A'	1432	1379	4.13
10	A'	1414	1362	4.04
11	A'	1381	1329	9.79
12	A'	1153	1110	67.02
13	A'	1083	1043	2.89
14	A'	1029	991	3.15
15	A'	875	843	11.12
16	A'	681	656	35.04
17	A'	430	414	1.75
18	A'	361	348	2.83
19	A'	252	242	0.21
20	A"	3121	3004	33.19
21	A"	3065	2951	6.71
22	A"	1513	1457	10.57
23	A"	1303	1255	0.33
24	A"	1117	1076	1.21
25	A"	892	859	53.60
26	A"	809	778	0.58
27	A"	702	676	0.04
28	A"	446	429	10.44
29	A"	270	260	0.11
30	A"	104	100	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	2.125	-1.093	0.000
H2	2.480	-2.126	0.000
H3	2.539	-0.602	0.885
H4	2.539	-0.602	-0.885
C5	0.603	-1.062	0.000
H6	0.215	-1.604	-0.872
H7	0.215	-1.604	0.872
C8	0.629	1.477	0.000
H9	1.713	1.513	0.000
C10	0.000	0.309	0.000
Cl11	-1.761	0.283	0.000
H12	0.094	2.418	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0928	1.0934	1.0934	1.5226	2.1612	2.1612	2.9732	2.6381	2.5460	4.1227	4.0561
H2	1.0928		1.7636	1.7636	2.1575	2.4828	2.4828	4.0505	3.7192	3.4759	4.8778	5.1328
H3	1.0934	1.7636		1.7703	2.1782	3.0810	2.5312	2.9586	2.4372	2.8393	4.4788	3.9856
H4	1.0934	1.7636	1.7703		2.1782	2.5312	3.0810	2.9586	2.4372	2.8393	4.4788	3.9856
C5	1.5226	2.1575	2.1782	2.1782		1.0968	1.0968	2.5392	2.8043	1.4985	2.7203	3.5177
H6	2.1612	2.4828	3.0810	2.5312	1.0968		1.7430	3.2278	3.5659	2.1130	2.8677	4.1168
H7	2.1612	2.4828	2.5312	3.0810	1.0968	1.7430		3.2278	3.5659	2.1130	2.8677	4.1168
C8	2.9732	4.0505	2.9586	2.9586	2.5392	3.2278	3.2278		1.0842	1.3259	2.6712	1.0830
H9	2.6381	3.7192	2.4372	2.4372	2.8043	3.5659	3.5659	1.0842		2.0932	3.6847	1.8547
C10	2.5460	3.4759	2.8393	2.8393	1.4985	2.1130	2.1130	1.3259	2.0932		1.7612	2.1109
Cl11	4.1227	4.8778	4.4788	4.4788	2.7203	2.8677	2.8677	2.6712	3.6847	1.7612		2.8278
H12	4.0561	5.1328	3.9856	3.9856	3.5177	4.1168	4.1168	1.0830	1.8547	2.1109	2.8278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.131	C1	C5	H7	110.131
C1	C5	C10	114.861	H2	C1	H3	107.546
H2	C1	H4	107.546	H2	C1	C5	110.075
H3	C1	H4	108.102	H3	C1	C5	111.694
H4	C1	C5	111.694	C5	C10	C8	127.958
C5	C10	Cl11	112.887	H6	C5	H7	105.226
H6	C5	C10	108.011	H7	C5	C10	108.011
C8	C10	Cl11	119.156	H9	C8	C10	120.236
H9	C8	H12	117.695	C10	C8	H12	122.069

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

using model chemistry: B3PW91/6-311G*

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	-0.691
2	H	0.235
3	H	0.233
4	H	0.233
5	C	-0.414
6	H	0.251
7	H	0.251
8	C	-0.404
9	H	0.235
10	C	-0.102
11	Cl	-0.072
12	H	0.245

	x	y	z	Total
	1.905	-0.470	0.000	1.962
CHELPG
AIM
ESP

<r²>	180.975
(<r²>)^1/2	13.453

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

using model chemistry: B3PW91/6-311G*

States and conformations

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