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	hartrees
Energy at 0K	-41.365437
Energy at 298.15K	-41.372636
HF Energy	-40.700883
Nuclear repulsion energy	91.569327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3307	3151	2.72
2	A'	3199	3048	0.62
3	A'	3170	3020	26.27
4	A'	3077	2932	13.91
5	A'	3072	2927	22.85
6	A'	1673	1594	34.39
7	A'	1546	1473	5.45
8	A'	1512	1441	6.55
9	A'	1452	1384	3.01
10	A'	1434	1366	3.29
11	A'	1397	1331	8.59
12	A'	1170	1115	61.42
13	A'	1092	1040	3.77
14	A'	1033	984	2.86
15	A'	889	847	8.92
16	A'	695	662	24.40
17	A'	427	407	1.05
18	A'	363	346	2.41
19	A'	255	243	0.43
20	A"	3174	3024	30.76
21	A"	3126	2978	6.19
22	A"	1538	1466	9.22
23	A"	1303	1241	1.21
24	A"	1130	1076	1.84
25	A"	807	769	2.18
26	A"	762	726	58.82
27	A"	693	661	2.32
28	A"	404	385	4.06
29	A"	278	265	0.03
30	A"	82	78	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.549	-1.973	0.000
H2	0.082	-2.963	0.000
H3	1.183	-1.898	0.889
H4	1.183	-1.898	-0.889
C5	-0.538	-0.888	0.000
H6	-1.186	-1.000	-0.878
H7	-1.186	-1.000	0.878
C8	1.288	0.920	0.000
H9	2.081	0.180	0.000
C10	0.000	0.526	0.000
Cl11	-1.273	1.752	0.000
H12	1.560	1.970	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0945	1.0946	1.0946	1.5362	2.1747	2.1747	2.9861	2.6422	2.5590	4.1468	4.0708
H2	1.0945		1.7714	1.7714	2.1655	2.4959	2.4959	4.0660	3.7246	3.4900	4.9053	5.1497
H3	1.0946	1.7714		1.7782	2.1847	3.0892	2.5335	2.9568	2.4317	2.8402	4.4881	3.9867
H4	1.0946	1.7714	1.7782		2.1847	2.5335	3.0892	2.9568	2.4317	2.8402	4.4881	3.9867
C5	1.5362	2.1655	2.1847	2.1847		1.0975	1.0975	2.5696	2.8280	1.5130	2.7400	3.5454
H6	2.1747	2.4959	3.0892	2.5335	1.0975		1.7569	3.2529	3.5829	2.1235	2.8902	4.1397
H7	2.1747	2.4959	2.5335	3.0892	1.0975	1.7569		3.2529	3.5829	2.1235	2.8902	4.1397
C8	2.9861	4.0660	2.9568	2.9568	2.5696	3.2529	3.2529		1.0847	1.3468	2.6928	1.0846
H9	2.6422	3.7246	2.4317	2.4317	2.8280	3.5829	3.5829	1.0847		2.1093	3.7040	1.8644
C10	2.5590	3.4900	2.8402	2.8402	1.5130	2.1235	2.1235	1.3468	2.1093		1.7672	2.1257
Cl11	4.1468	4.9053	4.4881	4.4881	2.7400	2.8902	2.8902	2.6928	3.7040	1.7672		2.8418
H12	4.0708	5.1497	3.9867	3.9867	3.5454	4.1397	4.1397	1.0846	1.8644	2.1257	2.8418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.210	C1	C5	H7	110.210
C1	C5	C10	114.120	H2	C1	H3	108.037
H2	C1	H4	108.037	H2	C1	C5	109.661
H3	C1	H4	108.639	H3	C1	C5	111.180
H4	C1	C5	111.180	C5	C10	C8	127.837
C5	C10	Cl11	113.072	H6	C5	H7	106.347
H6	C5	C10	107.812	H7	C5	C10	107.812
C8	C10	Cl11	119.091	H9	C8	C10	119.954
H9	C8	H12	118.503	C10	C8	H12	121.543

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

using model chemistry: MP2/CEP-121G*

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: MP2/CEP-121G*

States and conformations

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