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	hartrees
Energy at 0K	-615.593881
Energy at 298.15K	-615.601368
HF Energy	-615.008629
Nuclear repulsion energy	213.055730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3389	3138	2.82
2	A'	3302	3057	0.37
3	A'	3242	3002	25.00
4	A'	3164	2930	15.29
5	A'	3159	2925	16.91
6	A'	1817	1683	33.93
7	A'	1604	1485	4.17
8	A'	1580	1462	4.79
9	A'	1519	1407	2.78
10	A'	1508	1396	3.26
11	A'	1468	1359	10.12
12	A'	1228	1137	59.81
13	A'	1144	1059	1.43
14	A'	1079	998	2.23
15	A'	926	857	8.58
16	A'	725	671	28.33
17	A'	450	416	1.13
18	A'	380	352	2.61
19	A'	267	248	0.39
20	A"	3244	3003	30.39
21	A"	3194	2957	7.38
22	A"	1593	1475	7.11
23	A"	1368	1266	0.35
24	A"	1184	1096	0.83
25	A"	976	903	49.78
26	A"	852	788	0.53
27	A"	744	689	0.04
28	A"	465	430	5.17
29	A"	284	263	0.02
30	A"	101	94	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	2.107	-1.119	0.000
H2	2.446	-2.153	0.000
H3	2.519	-0.632	0.883
H4	2.519	-0.632	-0.883
C5	0.585	-1.074	0.000
H6	0.196	-1.606	-0.870
H7	0.196	-1.606	0.870
C8	0.649	1.461	0.000
H9	1.727	1.484	0.000
C10	0.000	0.309	0.000
Cl11	-1.752	0.311	0.000
H12	0.130	2.406	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0886	1.0889	1.0889	1.5225	2.1554	2.1554	2.9630	2.6300	2.5448	4.1146	4.0410
H2	1.0886		1.7601	1.7601	2.1512	2.4739	2.4739	4.0361	3.7072	3.4704	4.8672	5.1135
H3	1.0889	1.7601		1.7655	2.1712	3.0685	2.5183	2.9420	2.4254	2.8298	4.4612	3.9640
H4	1.0889	1.7601	1.7655		2.1712	2.5183	3.0685	2.9420	2.4254	2.8298	4.4612	3.9640
C5	1.5225	2.1512	2.1712	2.1712		1.0914	1.0914	2.5360	2.8013	1.5015	2.7161	3.5098
H6	2.1554	2.4739	3.0685	2.5183	1.0914		1.7410	3.2196	3.5560	2.1119	2.8675	4.1054
H7	2.1554	2.4739	2.5183	3.0685	1.0914	1.7410		3.2196	3.5560	2.1119	2.8675	4.1054
C8	2.9630	4.0361	2.9420	2.9420	2.5360	3.2196	3.2196		1.0782	1.3225	2.6619	1.0781
H9	2.6300	3.7072	2.4254	2.4254	2.8013	3.5560	3.5560	1.0782		2.0889	3.6710	1.8440
C10	2.5448	3.4704	2.8298	2.8298	1.5015	2.1119	2.1119	1.3225	2.0889		1.7516	2.1013
Cl11	4.1146	4.8672	4.4612	4.4612	2.7161	2.8675	2.8675	2.6619	3.6710	1.7516		2.8163
H12	4.0410	5.1135	3.9640	3.9640	3.5098	4.1054	4.1054	1.0781	1.8440	2.1013	2.8163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.995	C1	C5	H7	109.995
C1	C5	C10	114.599	H2	C1	H3	107.862
H2	C1	H4	107.862	H2	C1	C5	109.830
H3	C1	H4	108.335	H3	C1	C5	111.408
H4	C1	C5	111.408	C5	C10	C8	127.682
C5	C10	Cl11	112.992	H6	C5	H7	105.797
H6	C5	C10	108.030	H7	C5	C10	108.030
C8	C10	Cl11	119.326	H9	C8	C10	120.604
H9	C8	H12	117.553	C10	C8	H12	121.843

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

using model chemistry: CISD/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: CISD/6-31G*

States and conformations

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