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	hartrees
Energy at 0K	-616.842934
Energy at 298.15K	-616.850265
Nuclear repulsion energy	212.928834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3130	3.28
2	A'	3188	3043	0.74
3	A'	3141	2998	26.53
4	A'	3065	2925	23.16
5	A'	3057	2918	14.59
6	A'	1730	1651	48.27
7	A'	1531	1461	5.96
8	A'	1492	1424	9.94
9	A'	1440	1374	4.44
10	A'	1423	1358	3.60
11	A'	1390	1326	11.15
12	A'	1163	1110	66.34
13	A'	1091	1041	2.84
14	A'	1037	989	3.27
15	A'	884	844	10.60
16	A'	689	658	34.09
17	A'	433	413	1.59
18	A'	364	348	2.72
19	A'	254	242	0.21
20	A"	3140	2996	33.07
21	A"	3085	2944	6.48
22	A"	1521	1452	10.67
23	A"	1310	1250	0.34
24	A"	1124	1073	1.23
25	A"	902	861	53.37
26	A"	813	776	0.57
27	A"	707	675	0.05
28	A"	449	429	10.48
29	A"	273	261	0.11
30	A"	106	101	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	2.116	-1.098	0.000
H2	2.469	-2.130	0.000
H3	2.530	-0.608	0.884
H4	2.530	-0.608	-0.884
C5	0.596	-1.064	0.000
H6	0.207	-1.603	-0.871
H7	0.207	-1.603	0.871
C8	0.635	1.470	0.000
H9	1.718	1.498	0.000
C10	0.000	0.308	0.000
Cl11	-1.756	0.291	0.000
H12	0.106	2.413	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0912	1.0919	1.0919	1.5199	2.1584	2.1584	2.9635	2.6265	2.5402	4.1133	4.0449
H2	1.0912		1.7614	1.7614	2.1544	2.4805	2.4805	4.0397	3.7056	3.4697	4.8692	5.1205
H3	1.0919	1.7614		1.7679	2.1743	3.0765	2.5272	2.9471	2.4244	2.8318	4.4672	3.9723
H4	1.0919	1.7614	1.7679		2.1743	2.5272	3.0765	2.9471	2.4244	2.8318	4.4672	3.9723
C5	1.5199	2.1544	2.1743	2.1743		1.0953	1.0953	2.5343	2.7975	1.4963	2.7148	3.5114
H6	2.1584	2.4805	3.0765	2.5272	1.0953		1.7411	3.2220	3.5581	2.1098	2.8629	4.1099
H7	2.1584	2.4805	2.5272	3.0765	1.0953	1.7411		3.2220	3.5581	2.1098	2.8629	4.1099
C8	2.9635	4.0397	2.9471	2.9471	2.5343	3.2220	3.2220		1.0827	1.3241	2.6659	1.0815
H9	2.6265	3.7056	2.4244	2.4244	2.7975	3.5581	3.5581	1.0827		2.0900	3.6775	1.8529
C10	2.5402	3.4697	2.8318	2.8318	1.4963	2.1098	2.1098	1.3241	2.0900		1.7560	2.1074
Cl11	4.1133	4.8692	4.4672	4.4672	2.7148	2.8629	2.8629	2.6659	3.6775	1.7560		2.8227
H12	4.0449	5.1205	3.9723	3.9723	3.5114	4.1099	4.1099	1.0815	1.8529	2.1074	2.8227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.184	C1	C5	H7	110.184
C1	C5	C10	114.739	H2	C1	H3	107.571
H2	C1	H4	107.571	H2	C1	C5	110.113
H3	C1	H4	108.097	H3	C1	C5	111.655
H4	C1	C5	111.655	C5	C10	C8	127.835
C5	C10	Cl11	112.937	H6	C5	H7	105.273
H6	C5	C10	108.001	H7	C5	C10	108.001
C8	C10	Cl11	119.227	H9	C8	C10	120.210
H9	C8	H12	117.777	C10	C8	H12	122.013

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

using model chemistry: mPW1PW91/6-311G*

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	-0.696
2	H	0.236
3	H	0.235
4	H	0.235
5	C	-0.418
6	H	0.253
7	H	0.253
8	C	-0.404
9	H	0.236
10	C	-0.104
11	Cl	-0.072
12	H	0.246

	x	y	z	Total
	1.895	-0.473	0.000	1.953
CHELPG
AIM
ESP

<r²>	180.269
(<r²>)^1/2	13.426

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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