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	hartrees
Energy at 0K	-616.829920
Energy at 298.15K	-616.837232
Nuclear repulsion energy	212.424071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3159	1.33
2	A'	3195	3062	0.28
3	A'	3152	3020	21.45
4	A'	3064	2937	21.76
5	A'	3059	2931	10.91
6	A'	1725	1653	52.48
7	A'	1489	1427	4.10
8	A'	1458	1397	10.06
9	A'	1416	1357	5.94
10	A'	1396	1338	0.84
11	A'	1362	1306	11.37
12	A'	1152	1104	53.81
13	A'	1079	1034	4.90
14	A'	1031	988	3.25
15	A'	881	844	9.73
16	A'	690	661	30.83
17	A'	431	413	1.42
18	A'	362	347	2.72
19	A'	252	241	0.27
20	A"	3147	3016	23.94
21	A"	3094	2965	3.59
22	A"	1477	1416	8.71
23	A"	1281	1227	0.80
24	A"	1101	1055	1.25
25	A"	915	877	44.72
26	A"	798	765	0.66
27	A"	701	671	0.12
28	A"	447	429	7.71
29	A"	259	248	0.05
30	A"	105	101	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	2.126	-1.088	0.000
H2	2.482	-2.124	0.000
H3	2.536	-0.593	0.889
H4	2.536	-0.593	-0.889
C5	0.604	-1.063	0.000
H6	0.214	-1.602	-0.875
H7	0.214	-1.602	0.875
C8	0.626	1.482	0.000
H9	1.713	1.519	0.000
C10	0.000	0.307	0.000
Cl11	-1.760	0.279	0.000
H12	0.081	2.422	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0961	1.0971	1.0971	1.5215	2.1646	2.1646	2.9753	2.6396	2.5428	4.1188	4.0616
H2	1.0961		1.7715	1.7715	2.1571	2.4866	2.4866	4.0559	3.7240	3.4749	4.8754	5.1411
H3	1.0971	1.7715		1.7782	2.1776	3.0859	2.5320	2.9570	2.4352	2.8342	4.4726	3.9881
H4	1.0971	1.7715	1.7782		2.1776	2.5320	3.0859	2.9570	2.4352	2.8342	4.4726	3.9881
C5	1.5215	2.1571	2.1776	2.1776		1.0998	1.0998	2.5446	2.8098	1.4975	2.7183	3.5235
H6	2.1646	2.4866	3.0859	2.5320	1.0998		1.7501	3.2322	3.5717	2.1116	2.8636	4.1203
H7	2.1646	2.4866	2.5320	3.0859	1.0998	1.7501		3.2322	3.5717	2.1116	2.8636	4.1203
C8	2.9753	4.0559	2.9570	2.9570	2.5446	3.2322	3.2322		1.0876	1.3307	2.6716	1.0863
H9	2.6396	3.7240	2.4352	2.4352	2.8098	3.5717	3.5717	1.0876		2.0982	3.6873	1.8644
C10	2.5428	3.4749	2.8342	2.8342	1.4975	2.1116	2.1116	1.3307	2.0982		1.7598	2.1159
Cl11	4.1188	4.8754	4.4726	4.4726	2.7183	2.8636	2.8636	2.6716	3.6873	1.7598		2.8250
H12	4.0616	5.1411	3.9881	3.9881	3.5235	4.1203	4.1203	1.0863	1.8644	2.1159	2.8250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.299	C1	C5	H7	110.299
C1	C5	C10	114.755	H2	C1	H3	107.753
H2	C1	H4	107.753	H2	C1	C5	109.920
H3	C1	H4	108.273	H3	C1	C5	111.496
H4	C1	C5	111.496	C5	C10	C8	128.135
C5	C10	Cl11	112.881	H6	C5	H7	105.439
H6	C5	C10	107.796	H7	C5	C10	107.796
C8	C10	Cl11	118.983	H9	C8	C10	120.034
H9	C8	H12	118.105	C10	C8	H12	121.861

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.499
2	H	-0.225
3	H	-0.042
4	H	-0.042
5	C	0.446
6	H	-0.079
7	H	-0.079
8	C	0.832
9	H	-0.458
10	C	-0.112
11	Cl	-0.290
12	H	-0.451

	x	y	z	Total
	1.838	-0.510	0.000	1.908
CHELPG
AIM
ESP

	x	y	z
x	11.386	0.230	0.000
y	0.230	10.312	0.000
z	0.000	0.000	7.298

<r²>	180.850
(<r²>)^1/2	13.448

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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