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	hartrees
Energy at 0K	-616.655948
Energy at 298.15K	-616.663220
Nuclear repulsion energy	209.544269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3162	2.33
2	A'	3204	3069	0.93
3	A'	3151	3017	23.26
4	A'	3061	2932	21.35
5	A'	3051	2922	12.63
6	A'	1745	1671	44.50
7	A'	1551	1485	7.33
8	A'	1522	1458	13.97
9	A'	1468	1406	5.64
10	A'	1451	1390	8.55
11	A'	1399	1339	7.00
12	A'	1165	1115	78.30
13	A'	1106	1059	1.71
14	A'	1047	1002	4.40
15	A'	884	847	9.09
16	A'	653	625	40.15
17	A'	423	405	4.62
18	A'	354	339	3.96
19	A'	248	237	0.68
20	A"	3148	3015	30.40
21	A"	3087	2956	6.09
22	A"	1543	1478	10.77
23	A"	1315	1259	0.06
24	A"	1147	1099	0.82
25	A"	953	912	66.29
26	A"	835	800	1.78
27	A"	705	675	0.13
28	A"	445	426	8.61
29	A"	261	250	0.02
30	A"	96	92	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	2.259	-0.850	0.000
H2	2.729	-1.839	0.000
H3	2.609	-0.313	0.888
H4	2.609	-0.313	-0.888
C5	0.735	-0.995	0.000
H6	0.413	-1.575	-0.876
H7	0.413	-1.575	0.876
C8	0.481	1.551	0.000
H9	1.552	1.719	0.000
C10	0.000	0.311	0.000
Cl11	-1.824	0.081	0.000
H12	-0.162	2.422	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0946	1.0954	1.0954	1.5307	2.1681	2.1681	2.9885	2.6648	2.5402	4.1882	4.0711
H2	1.0946		1.7699	1.7699	2.1648	2.4898	2.4898	4.0681	3.7476	3.4740	4.9411	5.1495
H3	1.0954	1.7699		1.7759	2.1830	3.0868	2.5334	2.9656	2.4564	2.8260	4.5387	3.9939
H4	1.0954	1.7699	1.7759		2.1830	2.5334	3.0868	2.9656	2.4564	2.8260	4.5387	3.9939
C5	1.5307	2.1648	2.1830	2.1830		1.0990	1.0990	2.5588	2.8342	1.4985	2.7763	3.5329
H6	2.1681	2.4898	3.0868	2.5334	1.0990		1.7514	3.2476	3.5941	2.1202	2.9179	4.1324
H7	2.1681	2.4898	2.5334	3.0868	1.0990	1.7514		3.2476	3.5941	2.1202	2.9179	4.1324
C8	2.9885	4.0681	2.9656	2.9656	2.5588	3.2476	3.2476		1.0849	1.3302	2.7340	1.0825
H9	2.6648	3.7476	2.4564	2.4564	2.8342	3.5941	3.5941	1.0849		2.0958	3.7531	1.8534
C10	2.5402	3.4740	2.8260	2.8260	1.4985	2.1202	2.1202	1.3302	2.0958		1.8388	2.1174
Cl11	4.1882	4.9411	4.5387	4.5387	2.7763	2.9179	2.9179	2.7340	3.7531	1.8388		2.8712
H12	4.0711	5.1495	3.9939	3.9939	3.5329	4.1324	4.1324	1.0825	1.8534	2.1174	2.8712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.991	C1	C5	H7	109.991
C1	C5	C10	113.972	H2	C1	H3	107.828
H2	C1	H4	107.828	H2	C1	C5	109.985
H3	C1	H4	108.306	H3	C1	C5	111.378
H4	C1	C5	111.378	C5	C10	C8	129.437
C5	C10	Cl11	112.190	H6	C5	H7	105.659
H6	C5	C10	108.439	H7	C5	C10	108.439
C8	C10	Cl11	118.373	H9	C8	C10	120.073
H9	C8	H12	117.547	C10	C8	H12	122.379

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

using model chemistry: B3PW91/6-31G

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	-0.493
2	H	0.173
3	H	0.173
4	H	0.173
5	C	-0.324
6	H	0.197
7	H	0.197
8	C	-0.320
9	H	0.177
10	C	-0.155
11	Cl	0.020
12	H	0.184

	x	y	z	Total
	2.448	-0.181	0.000	2.455
CHELPG
AIM
ESP

<r²>	185.272
(<r²>)^1/2	13.611

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

using model chemistry: B3PW91/6-31G

States and conformations

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