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	hartrees
Energy at 0K	-616.919386
Energy at 298.15K	-616.926675
Nuclear repulsion energy	212.234352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3140	1.83
2	A'	3163	3057	0.50
3	A'	3101	2997	23.85
4	A'	3037	2935	21.21
5	A'	3023	2922	11.74
6	A'	1700	1644	49.28
7	A'	1512	1461	4.13
8	A'	1478	1428	8.86
9	A'	1432	1384	3.14
10	A'	1411	1364	3.61
11	A'	1376	1330	4.90
12	A'	1148	1110	55.53
13	A'	1077	1041	2.45
14	A'	1016	982	1.43
15	A'	864	835	12.24
16	A'	671	649	33.36
17	A'	426	412	1.94
18	A'	358	346	3.08
19	A'	251	243	0.32
20	A"	3100	2996	27.52
21	A"	3043	2941	5.19
22	A"	1501	1450	7.82
23	A"	1295	1252	0.62
24	A"	1116	1079	0.76
25	A"	916	885	43.97
26	A"	808	781	0.62
27	A"	707	683	0.01
28	A"	448	434	6.15
29	A"	255	246	0.02
30	A"	103	99	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	2.144	-1.074	0.000
H2	2.501	-2.103	0.000
H3	2.552	-0.580	0.883
H4	2.552	-0.580	-0.883
C5	0.618	-1.054	0.000
H6	0.236	-1.596	-0.869
H7	0.236	-1.596	0.869
C8	0.610	1.487	0.000
H9	1.689	1.539	0.000
C10	0.000	0.313	0.000
Cl11	-1.768	0.263	0.000
H12	0.061	2.416	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0899	1.0904	1.0904	1.5264	2.1610	2.1610	2.9852	2.6520	2.5535	4.1345	4.0642
H2	1.0899		1.7612	1.7612	2.1561	2.4788	2.4788	4.0582	3.7318	3.4777	4.8814	5.1361
H3	1.0904	1.7612		1.7656	2.1778	3.0764	2.5287	2.9704	2.4524	2.8440	4.4892	3.9951
H4	1.0904	1.7612	1.7656		2.1778	2.5287	3.0764	2.9704	2.4524	2.8440	4.4892	3.9951
C5	1.5264	2.1561	2.1778	2.1778		1.0936	1.0936	2.5409	2.8053	1.4997	2.7253	3.5139
H6	2.1610	2.4788	3.0764	2.5287	1.0936		1.7390	3.2252	3.5631	2.1108	2.8686	4.1086
H7	2.1610	2.4788	2.5287	3.0764	1.0936	1.7390		3.2252	3.5631	2.1108	2.8686	4.1086
C8	2.9852	4.0582	2.9704	2.9704	2.5409	3.2252	3.2252		1.0803	1.3234	2.6750	1.0790
H9	2.6520	3.7318	2.4524	2.4524	2.8053	3.5631	3.5631	1.0803		2.0873	3.6854	1.8496
C10	2.5535	3.4777	2.8440	2.8440	1.4997	2.1108	2.1108	1.3234	2.0873		1.7690	2.1037
Cl11	4.1345	4.8814	4.4892	4.4892	2.7253	2.8686	2.8686	2.6750	3.6854	1.7690		2.8247
H12	4.0642	5.1361	3.9951	3.9951	3.5139	4.1086	4.1086	1.0790	1.8496	2.1037	2.8247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.039	C1	C5	H7	110.039
C1	C5	C10	115.084	H2	C1	H3	107.765
H2	C1	H4	107.765	H2	C1	C5	109.877
H3	C1	H4	108.122	H3	C1	C5	111.579
H4	C1	C5	111.579	C5	C10	C8	128.213
C5	C10	Cl11	112.716	H6	C5	H7	105.325
H6	C5	C10	107.937	H7	C5	C10	107.937
C8	C10	Cl11	119.072	H9	C8	C10	120.204
H9	C8	H12	117.872	C10	C8	H12	121.925

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

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	C	-0.306	-0.117
2	H	0.105	0.032
3	H	0.100	0.034
4	H	0.100	0.034
5	C	-0.131	0.164
6	H	0.109	-0.001
7	H	0.109	-0.001
8	C	-0.306	-0.407
9	H	0.123	0.163
10	C	0.109	0.057
11	Cl	-0.143	-0.139
12	H	0.132	0.179

	x	y	z	Total
	1.786	-0.467	0.000	1.846
CHELPG
AIM
ESP	1.879	-0.446	0.000	1.931

	x	y	z
x	10.843	0.252	0.000
y	0.252	9.674	0.000
z	0.000	0.000	6.220

<r²>	181.630
(<r²>)^1/2	13.477

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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