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	hartrees
Energy at 0K	-616.855013
Energy at 298.15K	-616.862337
Nuclear repulsion energy	212.924342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3139	1.53
2	A'	3187	3049	0.28
3	A'	3140	3004	22.01
4	A'	3061	2928	20.61
5	A'	3053	2920	11.39
6	A'	1725	1651	50.47
7	A'	1512	1447	5.32
8	A'	1476	1412	10.01
9	A'	1426	1365	5.03
10	A'	1410	1349	2.78
11	A'	1378	1318	10.76
12	A'	1155	1105	64.96
13	A'	1084	1037	3.58
14	A'	1032	987	4.03
15	A'	879	841	10.32
16	A'	689	659	34.21
17	A'	432	414	1.60
18	A'	363	348	2.72
19	A'	253	242	0.21
20	A"	3137	3001	27.31
21	A"	3082	2949	5.21
22	A"	1501	1436	9.60
23	A"	1296	1240	0.37
24	A"	1115	1066	1.29
25	A"	910	871	48.42
26	A"	809	774	0.62
27	A"	705	675	0.06
28	A"	451	431	10.62
29	A"	263	252	0.09
30	A"	104	99	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	2.118	-1.095	0.000
H2	2.471	-2.128	0.000
H3	2.529	-0.603	0.885
H4	2.529	-0.603	-0.885
C5	0.598	-1.064	0.000
H6	0.208	-1.600	-0.872
H7	0.208	-1.600	0.872
C8	0.633	1.471	0.000
H9	1.715	1.498	0.000
C10	0.000	0.308	0.000
Cl11	-1.756	0.288	0.000
H12	0.101	2.411	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0912	1.0920	1.0920	1.5207	2.1596	2.1596	2.9647	2.6238	2.5409	4.1143	4.0454
H2	1.0912		1.7634	1.7634	2.1540	2.4815	2.4815	4.0406	3.7033	3.4696	4.8690	5.1205
H3	1.0920	1.7634		1.7690	2.1729	3.0761	2.5255	2.9456	2.4203	2.8296	4.4653	3.9705
H4	1.0920	1.7634	1.7690		2.1729	2.5255	3.0761	2.9456	2.4203	2.8296	4.4653	3.9705
C5	1.5207	2.1540	2.1729	2.1729		1.0952	1.0952	2.5349	2.7943	1.4965	2.7150	3.5103
H6	2.1596	2.4815	3.0761	2.5255	1.0952		1.7433	3.2204	3.5533	2.1081	2.8610	4.1063
H7	2.1596	2.4815	2.5255	3.0761	1.0952	1.7433		3.2204	3.5533	2.1081	2.8610	4.1063
C8	2.9647	4.0406	2.9456	2.9456	2.5349	3.2204	3.2204		1.0821	1.3241	2.6663	1.0807
H9	2.6238	3.7033	2.4203	2.4203	2.7943	3.5533	3.5533	1.0821		2.0872	3.6760	1.8550
C10	2.5409	3.4696	2.8296	2.8296	1.4965	2.1081	2.1081	1.3241	2.0872		1.7565	2.1055
Cl11	4.1143	4.8690	4.4653	4.4653	2.7150	2.8610	2.8610	2.6663	3.6760	1.7565		2.8204
H12	4.0454	5.1205	3.9705	3.9705	3.5103	4.1063	4.1063	1.0807	1.8550	2.1055	2.8204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.231	C1	C5	H7	110.231
C1	C5	C10	114.732	H2	C1	H3	107.747
H2	C1	H4	107.747	H2	C1	C5	110.026
H3	C1	H4	108.190	H3	C1	C5	111.490
H4	C1	C5	111.490	C5	C10	C8	127.873
C5	C10	Cl11	112.910	H6	C5	H7	105.481
H6	C5	C10	107.860	H7	C5	C10	107.860
C8	C10	Cl11	119.217	H9	C8	C10	119.991
H9	C8	H12	118.115	C10	C8	H12	121.894

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	-0.373
2	H	0.133
3	H	0.135
4	H	0.135
5	C	-0.171
6	H	0.159
7	H	0.159
8	C	-0.135
9	H	0.133
10	C	-0.244
11	Cl	-0.073
12	H	0.142

	x	y	z	Total
	1.907	-0.491	0.000	1.969
CHELPG
AIM
ESP

	x	y	z
x	10.222	0.357	0.000
y	0.357	8.930	0.000
z	0.000	0.000	5.331

<r²>	180.214
(<r²>)^1/2	13.424

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-)