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	hartrees
Energy at 0K	-613.762294
Energy at 298.15K	-613.769411
Nuclear repulsion energy	209.012453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3166	2.90
2	A'	3104	3084	0.57
3	A'	3045	3025	22.18
4	A'	2983	2964	17.20
5	A'	2970	2951	9.62
6	A'	1653	1642	35.29
7	A'	1538	1528	4.74
8	A'	1500	1490	12.52
9	A'	1444	1435	1.78
10	A'	1419	1410	7.61
11	A'	1346	1338	1.37
12	A'	1132	1125	67.19
13	A'	1070	1063	1.94
14	A'	971	965	0.39
15	A'	823	818	13.20
16	A'	628	623	35.55
17	A'	412	410	4.43
18	A'	347	345	4.45
19	A'	246	245	0.42
20	A"	3049	3029	28.83
21	A"	2992	2973	4.93
22	A"	1530	1520	7.48
23	A"	1303	1294	0.08
24	A"	1119	1112	1.00
25	A"	886	880	55.94
26	A"	811	805	2.02
27	A"	687	682	0.09
28	A"	420	418	7.03
29	A"	253	251	0.06
30	A"	94	93	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	2.208	-1.017	0.000
H2	2.605	-2.045	0.000
H3	2.587	-0.500	0.896
H4	2.587	-0.500	-0.896
C5	0.654	-1.059	0.000
H6	0.294	-1.613	-0.886
H7	0.294	-1.613	0.886
C8	0.585	1.518	0.000
H9	1.672	1.602	0.000
C10	0.000	0.315	0.000
Cl11	-1.808	0.217	0.000
H12	0.008	2.442	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.1020	1.1020	1.1020	1.5548	2.1917	2.1917	3.0106	2.6732	2.5789	4.2014	4.0998
H2	1.1020		1.7867	1.7867	2.1863	2.5124	2.5124	4.0963	3.7644	3.5152	4.9590	5.1848
H3	1.1020	1.7867		1.7923	2.2028	3.1100	2.5488	2.9805	2.4607	2.8563	4.5419	4.0135
H4	1.1020	1.7867	1.7923		2.2028	2.5488	3.1100	2.9805	2.4607	2.8563	4.5419	4.0135
C5	1.5548	2.1863	2.2028	2.2028		1.1053	1.1053	2.5780	2.8491	1.5216	2.7728	3.5603
H6	2.1917	2.5124	3.1100	2.5488	1.1053		1.7722	3.2671	3.6084	2.1422	2.9247	4.1609
H7	2.1917	2.5124	2.5488	3.1100	1.1053	1.7722		3.2671	3.6084	2.1422	2.9247	4.1609
C8	3.0106	4.0963	2.9805	2.9805	2.5780	3.2671	3.2671		1.0910	1.3378	2.7232	1.0893
H9	2.6732	3.7644	2.4607	2.4607	2.8491	3.6084	3.6084	1.0910		2.1103	3.7454	1.8645
C10	2.5789	3.5152	2.8563	2.8563	1.5216	2.1422	2.1422	1.3378	2.1103		1.8103	2.1274
Cl11	4.2014	4.9590	4.5419	4.5419	2.7728	2.9247	2.9247	2.7232	3.7454	1.8103		2.8718
H12	4.0998	5.1848	4.0135	4.0135	3.5603	4.1609	4.1609	1.0893	1.8645	2.1274	2.8718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.804	C1	C5	H7	109.804
C1	C5	C10	113.914	H2	C1	H3	108.324
H2	C1	H4	108.324	H2	C1	C5	109.572
H3	C1	H4	108.820	H3	C1	C5	110.863
H4	C1	C5	110.863	C5	C10	C8	128.629
C5	C10	Cl11	112.364	H6	C5	H7	106.587
H6	C5	C10	108.229	H7	C5	C10	108.229
C8	C10	Cl11	119.007	H9	C8	C10	120.316
H9	C8	H12	117.563	C10	C8	H12	122.120

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

using model chemistry: BLYP/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	-0.528
2	H	0.187
3	H	0.188
4	H	0.188
5	C	-0.395
6	H	0.212
7	H	0.212
8	C	-0.350
9	H	0.190
10	C	-0.076
11	Cl	-0.024
12	H	0.197

	x	y	z	Total
	2.005	-0.347	0.000	2.035
CHELPG
AIM
ESP

<r²>	186.097
(<r²>)^1/2	13.642

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

using model chemistry: BLYP/3-21G*

States and conformations

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