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	hartrees
Energy at 0K	-615.706211
Energy at 298.15K	-615.713565
HF Energy	-615.007727
Nuclear repulsion energy	212.111515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3126	3.21
2	A'	3215	3043	0.46
3	A'	3165	2996	22.43
4	A'	3085	2919	16.56
5	A'	3076	2912	12.68
6	A'	1755	1661	25.50
7	A'	1562	1479	4.80
8	A'	1541	1459	5.16
9	A'	1476	1397	2.87
10	A'	1464	1386	3.28
11	A'	1428	1351	8.32
12	A'	1198	1134	53.91
13	A'	1114	1054	1.38
14	A'	1055	998	2.60
15	A'	904	856	7.05
16	A'	709	671	23.02
17	A'	438	414	0.95
18	A'	371	351	2.30
19	A'	261	248	0.41
20	A"	3166	2997	26.30
21	A"	3112	2946	7.45
22	A"	1551	1468	7.20
23	A"	1330	1259	0.27
24	A"	1153	1091	0.90
25	A"	908	860	46.58
26	A"	830	785	0.62
27	A"	713	675	0.05
28	A"	442	418	4.51
29	A"	278	263	0.02
30	A"	96	91	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	2.109	-1.129	0.000
H2	2.449	-2.171	0.000
H3	2.523	-0.639	0.888
H4	2.523	-0.639	-0.888
C5	0.582	-1.082	0.000
H6	0.190	-1.616	-0.876
H7	0.190	-1.616	0.876
C8	0.661	1.465	0.000
H9	1.746	1.483	0.000
C10	0.000	0.307	0.000
Cl11	-1.757	0.318	0.000
H12	0.143	2.419	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0955	1.0958	1.0958	1.5276	2.1654	2.1654	2.9708	2.6370	2.5516	4.1284	4.0560
H2	1.0955		1.7718	1.7718	2.1612	2.4860	2.4860	4.0514	3.7204	3.4837	4.8876	5.1360
H3	1.0958	1.7718		1.7768	2.1800	3.0844	2.5298	2.9470	2.4283	2.8375	4.4754	3.9755
H4	1.0958	1.7718	1.7768		2.1800	2.5298	3.0844	2.9470	2.4283	2.8375	4.4754	3.9755
C5	1.5276	2.1612	2.1800	2.1800		1.0988	1.0988	2.5478	2.8163	1.5059	2.7265	3.5279
H6	2.1654	2.4860	3.0844	2.5298	1.0988		1.7523	3.2377	3.5769	2.1219	2.8811	4.1292
H7	2.1654	2.4860	2.5298	3.0844	1.0988	1.7523		3.2377	3.5769	2.1219	2.8811	4.1292
C8	2.9708	4.0514	2.9470	2.9470	2.5478	3.2377	3.2377		1.0854	1.3330	2.6762	1.0853
H9	2.6370	3.7204	2.4283	2.4283	2.8163	3.5769	3.5769	1.0854		2.1049	3.6918	1.8560
C10	2.5516	3.4837	2.8375	2.8375	1.5059	2.1219	2.1219	1.3330	2.1049		1.7574	2.1165
Cl11	4.1284	4.8876	4.4754	4.4754	2.7265	2.8811	2.8811	2.6762	3.6918	1.7574		2.8327
H12	4.0560	5.1360	3.9755	3.9755	3.5279	4.1292	4.1292	1.0853	1.8560	2.1165	2.8327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.001	C1	C5	H7	110.001
C1	C5	C10	114.518	H2	C1	H3	107.914
H2	C1	H4	107.914	H2	C1	C5	109.859
H3	C1	H4	108.344	H3	C1	C5	111.341
H4	C1	C5	111.341	C5	C10	C8	127.542
C5	C10	Cl11	113.108	H6	C5	H7	105.758
H6	C5	C10	108.086	H7	C5	C10	108.086
C8	C10	Cl11	119.350	H9	C8	C10	120.666
H9	C8	H12	117.529	C10	C8	H12	121.805

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

using model chemistry: CCD/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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All results from a given calculation for CH2CClCH2CH3 (1-Butene, 2-chloro-)

using model chemistry: CCD/6-31G*

States and conformations

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