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	hartrees
Energy at 0K	-611.865168
Energy at 298.15K	-611.872464
Nuclear repulsion energy	213.166676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3144	0.23
2	A'	3107	3051	1.54
3	A'	3079	3023	9.16
4	A'	2990	2936	10.56
5	A'	2976	2922	3.92
6	A'	1698	1667	42.65
7	A'	1507	1480	9.58
8	A'	1461	1435	23.51
9	A'	1410	1385	10.94
10	A'	1390	1365	21.61
11	A'	1338	1314	7.03
12	A'	1149	1128	63.84
13	A'	1077	1057	1.56
14	A'	1029	1011	8.14
15	A'	871	855	8.85
16	A'	676	664	26.36
17	A'	430	422	3.24
18	A'	367	360	2.86
19	A'	264	259	0.37
20	A"	3070	3015	11.31
21	A"	3009	2954	1.33
22	A"	1496	1469	14.85
23	A"	1282	1259	0.00
24	A"	1108	1088	1.31
25	A"	887	871	70.46
26	A"	808	793	2.36
27	A"	691	679	0.17
28	A"	439	431	10.91
29	A"	271	266	0.04
30	A"	112	110	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	2.095	-1.086	0.000
H2	2.478	-2.121	0.000
H3	2.487	-0.572	0.896
H4	2.487	-0.572	-0.896
C5	0.574	-1.079	0.000
H6	0.184	-1.619	-0.886
H7	0.184	-1.619	0.886
C8	0.672	1.442	0.000
H9	1.766	1.430	0.000
C10	0.000	0.297	0.000
Cl11	-1.753	0.307	0.000
H12	0.166	2.410	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.1031	1.1048	1.1048	1.5204	2.1725	2.1725	2.9007	2.5374	2.5104	4.0922	3.9927
H2	1.1031		1.7892	1.7892	2.1698	2.5094	2.5094	3.9938	3.6212	3.4618	4.8775	5.0861
H3	1.1048	1.7892		1.7923	2.1715	3.0940	2.5291	2.8550	2.3087	2.7824	4.4214	3.8832
H4	1.1048	1.7892	1.7923		2.1715	2.5291	3.0940	2.8550	2.3087	2.7824	4.4214	3.8832
C5	1.5204	2.1698	2.1715	2.1715		1.1088	1.1088	2.5220	2.7772	1.4908	2.7085	3.5121
H6	2.1725	2.5094	3.0940	2.5291	1.1088		1.7724	3.2232	3.5473	2.1189	2.8716	4.1249
H7	2.1725	2.5094	2.5291	3.0940	1.1088	1.7724		3.2232	3.5473	2.1189	2.8716	4.1249
C8	2.9007	3.9938	2.8550	2.8550	2.5220	3.2232	3.2232		1.0945	1.3272	2.6771	1.0923
H9	2.5374	3.6212	2.3087	2.3087	2.7772	3.5473	3.5473	1.0945		2.0984	3.6940	1.8765
C10	2.5104	3.4618	2.7824	2.7824	1.4908	2.1189	2.1189	1.3272	2.0984		1.7529	2.1191
Cl11	4.0922	4.8775	4.4214	4.4214	2.7085	2.8716	2.8716	2.6771	3.6940	1.7529		2.8467
H12	3.9927	5.0861	3.8832	3.8832	3.5121	4.1249	4.1249	1.0923	1.8765	2.1191	2.8467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.461	C1	C5	H7	110.461
C1	C5	C10	112.952	H2	C1	H3	108.262
H2	C1	H4	108.262	H2	C1	C5	110.581
H3	C1	H4	108.412	H3	C1	C5	110.619
H4	C1	C5	110.619	C5	C10	C8	126.918
C5	C10	Cl11	112.988	H6	C5	H7	106.107
H6	C5	C10	108.297	H7	C5	C10	108.297
C8	C10	Cl11	120.094	H9	C8	C10	119.802
H9	C8	H12	118.207	C10	C8	H12	121.991

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	-0.641
2	H	0.227
3	H	0.225
4	H	0.225
5	C	-0.477
6	H	0.250
7	H	0.250
8	C	-0.407
9	H	0.217
10	C	-0.118
11	Cl	0.020
12	H	0.228

	x	y	z	Total
	1.800	-0.517	0.000	1.873
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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