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	hartrees
Energy at 0K	-41.728830
Energy at 298.15K	-41.735983
Nuclear repulsion energy	91.136905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3141	5.79
2	A'	3148	3052	1.88
3	A'	3093	2999	38.02
4	A'	3023	2931	25.86
5	A'	3019	2927	21.00
6	A'	1675	1624	47.10
7	A'	1519	1472	4.64
8	A'	1486	1441	6.17
9	A'	1428	1385	2.51
10	A'	1410	1367	3.00
11	A'	1367	1325	6.33
12	A'	1136	1101	68.31
13	A'	1068	1035	3.35
14	A'	1003	972	1.64
15	A'	855	829	13.12
16	A'	664	643	36.23
17	A'	417	404	1.92
18	A'	351	340	3.21
19	A'	245	238	0.38
20	A"	3096	3001	46.63
21	A"	3046	2953	8.72
22	A"	1511	1465	8.25
23	A"	1287	1248	1.05
24	A"	1107	1073	1.07
25	A"	885	858	55.72
26	A"	795	771	0.49
27	A"	695	674	0.02
28	A"	426	413	7.08
29	A"	261	253	0.02
30	A"	82	79	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.592	-1.980	0.000
H2	0.134	-2.977	0.000
H3	1.230	-1.906	0.889
H4	1.230	-1.906	-0.889
C5	-0.510	-0.901	0.000
H6	-1.163	-1.028	-0.876
H7	-1.163	-1.028	0.876
C8	1.267	0.962	0.000
H9	2.088	0.248	0.000
C10	0.000	0.528	0.000
Cl11	-1.323	1.734	0.000
H12	1.513	2.019	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0969	1.0970	1.0970	1.5422	2.1795	2.1795	3.0179	2.6836	2.5772	4.1788	4.1042
H2	1.0969		1.7719	1.7719	2.1733	2.4988	2.4988	4.0980	3.7705	3.5077	4.9312	5.1831
H3	1.0970	1.7719		1.7776	2.1977	3.1002	2.5489	3.0022	2.4828	2.8687	4.5345	4.0345
H4	1.0970	1.7719	1.7776		2.1977	2.5489	3.1002	3.0022	2.4828	2.8687	4.5345	4.0345
C5	1.5422	2.1733	2.1977	2.1977		1.0997	1.0997	2.5743	2.8407	1.5178	2.7578	3.5531
H6	2.1795	2.4988	3.1002	2.5489	1.0997		1.7521	3.2602	3.6001	2.1315	2.9028	4.1495
H7	2.1795	2.4988	2.5489	3.1002	1.0997	1.7521		3.2602	3.6001	2.1315	2.9028	4.1495
C8	3.0179	4.0980	3.0022	3.0022	2.5743	3.2602	3.2602		1.0876	1.3386	2.7027	1.0862
H9	2.6836	3.7705	2.4828	2.4828	2.8407	3.6001	3.6001	1.0876		2.1063	3.7205	1.8619
C10	2.5772	3.5077	2.8687	2.8687	1.5178	2.1315	2.1315	1.3386	2.1063		1.7902	2.1245
Cl11	4.1788	4.9312	4.5345	4.5345	2.7578	2.9028	2.9028	2.7027	3.7205	1.7902		2.8510
H12	4.1042	5.1831	4.0345	4.0345	3.5531	4.1495	4.1495	1.0862	1.8619	2.1245	2.8510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.047	C1	C5	H7	110.047
C1	C5	C10	114.746	H2	C1	H3	107.725
H2	C1	H4	107.725	H2	C1	C5	109.721
H3	C1	H4	108.229	H3	C1	C5	111.641
H4	C1	C5	111.641	C5	C10	C8	128.525
C5	C10	Cl11	112.695	H6	C5	H7	105.628
H6	C5	C10	107.975	H7	C5	C10	107.975
C8	C10	Cl11	118.779	H9	C8	C10	120.128
H9	C8	H12	117.855	C10	C8	H12	122.017

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.576
2	H	0.179
3	H	0.173
4	H	0.173
5	C	-0.270
6	H	0.178
7	H	0.178
8	C	-0.531
9	H	0.191
10	C	0.235
11	Cl	-0.118
12	H	0.187

	x	y	z	Total
	1.020	-1.617	0.000	1.912
CHELPG
AIM
ESP

	x	y	z
x	10.517	-0.507	0.000
y	-0.507	9.646	0.000
z	0.000	0.000	5.866

<r²>	127.646
(<r²>)^1/2	11.298

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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