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	hartrees
Energy at 0K	-612.422738
Energy at 298.15K	-612.429951
HF Energy	-611.958522
Nuclear repulsion energy	207.156146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3135	1.76
2	A'	3152	3055	1.28
3	A'	3099	3004	21.23
4	A'	3039	2945	7.51
5	A'	3033	2940	13.53
6	A'	1709	1656	21.64
7	A'	1583	1534	4.01
8	A'	1558	1510	9.74
9	A'	1496	1450	2.65
10	A'	1473	1428	7.45
11	A'	1404	1361	3.50
12	A'	1178	1142	68.51
13	A'	1107	1073	1.87
14	A'	997	967	0.35
15	A'	855	828	7.36
16	A'	634	614	28.96
17	A'	408	396	3.37
18	A'	345	334	3.15
19	A'	243	236	0.95
20	A"	3104	3008	27.26
21	A"	3068	2973	2.40
22	A"	1578	1529	6.83
23	A"	1344	1303	0.04
24	A"	1167	1131	0.81
25	A"	949	920	50.48
26	A"	838	812	1.12
27	A"	704	682	0.47
28	A"	423	410	6.15
29	A"	265	257	0.09
30	A"	90	87	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	2.320	-0.772	0.000
H2	2.826	-1.747	0.000
H3	2.636	-0.217	0.894
H4	2.636	-0.217	-0.894
C5	0.780	-0.986	0.000
H6	0.484	-1.568	-0.885
H7	0.484	-1.568	0.885
C8	0.436	1.575	0.000
H9	1.503	1.791	0.000
C10	0.000	0.315	0.000
Cl11	-1.855	0.018	0.000
H12	-0.244	2.423	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0989	1.0988	1.0988	1.5553	2.1890	2.1890	3.0100	2.6900	2.5622	4.2497	4.0966
H2	1.0989		1.7826	1.7826	2.1837	2.5108	2.5108	4.0931	3.7777	3.4986	5.0035	5.1785
H3	1.0988	1.7826		1.7882	2.1993	3.1028	2.5418	2.9755	2.4730	2.8342	4.5858	4.0080
H4	1.0988	1.7826	1.7882		2.1993	2.5418	3.1028	2.9755	2.4730	2.8342	4.5858	4.0080
C5	1.5553	2.1837	2.1993	2.1993		1.1007	1.1007	2.5836	2.8688	1.5161	2.8198	3.5587
H6	2.1890	2.5108	3.1028	2.5418	1.1007		1.7710	3.2661	3.6202	2.1364	2.9618	4.1524
H7	2.1890	2.5108	2.5418	3.1028	1.1007	1.7710		3.2661	3.6202	2.1364	2.9618	4.1524
C8	3.0100	4.0931	2.9755	2.9755	2.5836	3.2661	3.2661		1.0885	1.3335	2.7698	1.0865
H9	2.6900	3.7777	2.4730	2.4730	2.8688	3.6202	3.6202	1.0885		2.1063	3.7969	1.8574
C10	2.5622	3.4986	2.8342	2.8342	1.5161	2.1364	2.1364	1.3335	2.1063		1.8788	2.1220
Cl11	4.2497	5.0035	4.5858	4.5858	2.8198	2.9618	2.9618	2.7698	3.7969	1.8788		2.8942
H12	4.0966	5.1785	4.0080	4.0080	3.5587	4.1524	4.1524	1.0865	1.8574	2.1220	2.8942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.827	C1	C5	H7	109.827
C1	C5	C10	113.059	H2	C1	H3	108.418
H2	C1	H4	108.418	H2	C1	C5	109.521
H3	C1	H4	108.924	H3	C1	C5	110.748
H4	C1	C5	110.748	C5	C10	C8	129.979
C5	C10	Cl11	111.875	H6	C5	H7	107.121
H6	C5	C10	108.409	H7	C5	C10	108.409
C8	C10	Cl11	118.146	H9	C8	C10	120.500
H9	C8	H12	117.299	C10	C8	H12	122.201

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

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

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