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	hartrees
Energy at 0K	-616.731222
Energy at 298.15K	-616.738368
HF Energy	-616.731222
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3156	4.90
2	A'	3133	3071	1.47
3	A'	3079	3018	28.50
4	A'	3001	2942	24.81
5	A'	2984	2925	18.73
6	A'	1678	1646	41.69
7	A'	1513	1484	3.80
8	A'	1475	1446	5.99
9	A'	1420	1392	2.02
10	A'	1399	1372	2.47
11	A'	1360	1333	4.56
12	A'	1127	1104	68.65
13	A'	1065	1044	2.78
14	A'	1005	986	2.04
15	A'	853	837	12.25
16	A'	651	639	38.08
17	A'	416	408	2.93
18	A'	356	349	3.70
19	A'	252	247	0.40
20	A"	3077	3017	35.73
21	A"	3013	2954	10.29
22	A"	1501	1471	6.47
23	A"	1282	1257	0.26
24	A"	1103	1081	0.90
25	A"	850	834	45.83
26	A"	798	783	1.54
27	A"	685	671	0.01
28	A"	428	420	5.00
29	A"	266	261	0.01
30	A"	94	92	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	2.152	-1.071	0.000
H2	2.522	-2.106	0.000
H3	2.553	-0.567	0.891
H4	2.553	-0.567	-0.891
C5	0.619	-1.065	0.000
H6	0.238	-1.613	-0.877
H7	0.238	-1.613	0.877
C8	0.620	1.494	0.000
H9	1.709	1.539	0.000
C10	0.000	0.309	0.000
Cl11	-1.778	0.264	0.000
H12	0.073	2.434	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0986	1.0992	1.0992	1.5335	2.1742	2.1742	2.9880	2.6483	2.5569	4.1512	4.0758
H2	1.0986		1.7779	1.7779	2.1695	2.4956	2.4956	4.0714	3.7350	3.4918	4.9102	5.1585
H3	1.0992	1.7779		1.7811	2.1873	3.0953	2.5408	2.9631	2.4384	2.8428	4.5000	3.9945
H4	1.0992	1.7779	1.7811		2.1873	2.5408	3.0953	2.9631	2.4384	2.8428	4.5000	3.9945
C5	1.5335	2.1695	2.1873	2.1873		1.1026	1.1026	2.5589	2.8231	1.5067	2.7407	3.5412
H6	2.1742	2.4956	3.0953	2.5408	1.1026		1.7549	3.2517	3.5879	2.1268	2.8917	4.1449
H7	2.1742	2.4956	2.5408	3.0953	1.1026	1.7549		3.2517	3.5879	2.1268	2.8917	4.1449
C8	2.9880	4.0714	2.9631	2.9631	2.5589	3.2517	3.2517		1.0890	1.3376	2.6958	1.0879
H9	2.6483	3.7350	2.4384	2.4384	2.8231	3.5879	3.5879	1.0890		2.1054	3.7128	1.8644
C10	2.5569	3.4918	2.8428	2.8428	1.5067	2.1268	2.1268	1.3376	2.1054		1.7790	2.1262
Cl11	4.1512	4.9102	4.5000	4.5000	2.7407	2.8917	2.8917	2.6958	3.7128	1.7790		2.8523
H12	4.0758	5.1585	3.9945	3.9945	3.5412	4.1449	4.1449	1.0879	1.8644	2.1262	2.8523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.979	C1	C5	H7	109.979
C1	C5	C10	114.806	H2	C1	H3	107.890
H2	C1	H4	107.890	H2	C1	C5	110.073
H3	C1	H4	108.209	H3	C1	C5	111.323
H4	C1	C5	111.323	C5	C10	C8	127.836
C5	C10	Cl11	112.985	H6	C5	H7	105.384
H6	C5	C10	108.124	H7	C5	C10	108.124
C8	C10	Cl11	119.179	H9	C8	C10	120.215
H9	C8	H12	117.775	C10	C8	H12	122.010

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

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	C	-0.471
2	H	0.160
3	H	0.162
4	H	0.162
5	C	-0.299
6	H	0.174
7	H	0.174
8	C	-0.354
9	H	0.163
10	C	0.007
11	Cl	-0.047
12	H	0.169

	x	y	z	Total
	1.880	-0.447	0.000	1.932
CHELPG
AIM
ESP

	x	y	z
x	9.810	0.303	0.000
y	0.303	8.659	0.000
z	0.000	0.000	4.923

<r²>	182.658
(<r²>)^1/2	13.515

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

using model chemistry: B97D3/6-31G*

States and conformations

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