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	hartrees
Energy at 0K	-616.820132
Energy at 298.15K	-616.827299
HF Energy	-616.820132
Nuclear repulsion energy	212.107039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3154	3.20
2	A'	3108	3068	0.96
3	A'	3053	3014	26.95
4	A'	2982	2943	25.12
5	A'	2966	2928	15.08
6	A'	1649	1628	51.24
7	A'	1482	1463	3.73
8	A'	1443	1425	10.09
9	A'	1397	1379	2.67
10	A'	1376	1358	2.96
11	A'	1339	1321	3.72
12	A'	1118	1103	55.98
13	A'	1051	1038	3.49
14	A'	995	982	1.79
15	A'	845	834	12.98
16	A'	655	646	34.37
17	A'	419	413	1.94
18	A'	356	351	3.20
19	A'	250	247	0.28
20	A"	3051	3011	29.90
21	A"	2990	2951	5.35
22	A"	1471	1452	7.84
23	A"	1264	1248	0.96
24	A"	1086	1072	1.26
25	A"	867	856	43.08
26	A"	788	778	0.45
27	A"	683	674	0.26
28	A"	434	428	6.91
29	A"	252	249	0.04
30	A"	93	92	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	2.124	-1.109	0.000
H2	2.470	-2.147	0.000
H3	2.536	-0.617	0.886
H4	2.536	-0.617	-0.886
C5	0.595	-1.069	0.000
H6	0.202	-1.607	-0.873
H7	0.202	-1.607	0.873
C8	0.641	1.477	0.000
H9	1.725	1.503	0.000
C10	0.000	0.310	0.000
Cl11	-1.761	0.295	0.000
H12	0.110	2.422	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0939	1.0944	1.0944	1.5297	2.1686	2.1686	2.9812	2.6424	2.5541	4.1307	4.0646
H2	1.0939		1.7691	1.7691	2.1627	2.4890	2.4890	4.0592	3.7251	3.4835	4.8848	5.1419
H3	1.0944	1.7691		1.7727	2.1818	3.0861	2.5353	2.9606	2.4372	2.8423	4.4817	3.9884
H4	1.0944	1.7691	1.7727		2.1818	2.5353	3.0861	2.9606	2.4372	2.8423	4.4817	3.9884
C5	1.5297	2.1627	2.1818	2.1818		1.0981	1.0981	2.5467	2.8097	1.5017	2.7221	3.5245
H6	2.1686	2.4890	3.0861	2.5353	1.0981		1.7466	3.2352	3.5712	2.1160	2.8695	4.1235
H7	2.1686	2.4890	2.5353	3.0861	1.0981	1.7466		3.2352	3.5712	2.1160	2.8695	4.1235
C8	2.9812	4.0592	2.9606	2.9606	2.5467	3.2352	3.2352		1.0845	1.3316	2.6771	1.0835
H9	2.6424	3.7251	2.4372	2.4372	2.8097	3.5712	3.5712	1.0845		2.0975	3.6895	1.8576
C10	2.5541	3.4835	2.8423	2.8423	1.5017	2.1160	2.1160	1.3316	2.0975		1.7611	2.1150
Cl11	4.1307	4.8848	4.4817	4.4817	2.7221	2.8695	2.8695	2.6771	3.6895	1.7611		2.8332
H12	4.0646	5.1419	3.9884	3.9884	3.5245	4.1235	4.1235	1.0835	1.8576	2.1150	2.8332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.108	C1	C5	H7	110.108
C1	C5	C10	114.988	H2	C1	H3	107.827
H2	C1	H4	107.827	H2	C1	C5	110.034
H3	C1	H4	108.185	H3	C1	C5	111.413
H4	C1	C5	111.413	C5	C10	C8	127.973
C5	C10	Cl11	112.903	H6	C5	H7	105.374
H6	C5	C10	107.897	H7	C5	C10	107.897
C8	C10	Cl11	119.123	H9	C8	C10	120.220
H9	C8	H12	117.911	C10	C8	H12	121.869

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.542
2	H	0.117
3	H	0.146
4	H	0.146
5	C	0.015
6	H	0.137
7	H	0.137
8	C	-0.645
9	H	0.136
10	C	0.472
11	Cl	-0.250
12	H	0.132

	x	y	z
x	11.784	0.173	0.000
y	0.173	10.587	0.000
z	0.000	0.000	7.444

<r²>	181.570
(<r²>)^1/2	13.475

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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