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	hartrees
Energy at 0K	-614.720914
Energy at 298.15K	-614.728137
Nuclear repulsion energy	210.914399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3162	0.73
2	A'	3124	3060	1.44
3	A'	3095	3032	13.68
4	A'	2992	2931	15.76
5	A'	2973	2913	8.07
6	A'	1724	1689	51.46
7	A'	1488	1458	11.71
8	A'	1456	1427	19.44
9	A'	1405	1376	15.40
10	A'	1386	1358	10.05
11	A'	1347	1319	13.58
12	A'	1138	1115	68.64
13	A'	1082	1060	2.81
14	A'	1037	1016	14.95
15	A'	880	862	6.70
16	A'	654	641	34.51
17	A'	420	411	4.56
18	A'	357	350	3.38
19	A'	251	246	0.69
20	A"	3080	3018	17.84
21	A"	3008	2947	3.68
22	A"	1477	1447	15.26
23	A"	1256	1231	0.01
24	A"	1102	1080	0.76
25	A"	894	876	68.97
26	A"	808	791	2.27
27	A"	685	671	0.20
28	A"	439	431	9.60
29	A"	259	254	0.00
30	A"	107	105	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	2.217	-0.862	0.000
H2	2.702	-1.852	0.000
H3	2.566	-0.314	0.893
H4	2.566	-0.314	-0.893
C5	0.709	-1.003	0.000
H6	0.373	-1.589	-0.880
H7	0.373	-1.589	0.880
C8	0.521	1.523	0.000
H9	1.609	1.646	0.000
C10	0.000	0.299	0.000
Cl11	-1.810	0.109	0.000
H12	-0.097	2.423	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.1024	1.1046	1.1046	1.5149	2.1686	2.1686	2.9267	2.5808	2.5028	4.1423	4.0183
H2	1.1024		1.7840	1.7840	2.1666	2.5036	2.5036	4.0185	3.6650	3.4538	4.9195	5.1098
H3	1.1046	1.7840		1.7862	2.1733	3.0951	2.5369	2.8905	2.3569	2.7854	4.4862	3.9218
H4	1.1046	1.7840	1.7862		2.1733	2.5369	3.0951	2.8905	2.3569	2.7854	4.4862	3.9218
C5	1.5149	2.1666	2.1733	2.1733		1.1092	1.1092	2.5330	2.7978	1.4826	2.7530	3.5192
H6	2.1686	2.5036	3.0951	2.5369	1.1092		1.7603	3.2371	3.5729	2.1162	2.9019	4.1336
H7	2.1686	2.5036	2.5369	3.0951	1.1092	1.7603		3.2371	3.5729	2.1162	2.9019	4.1336
C8	2.9267	4.0185	2.8905	2.8905	2.5330	3.2371	3.2371		1.0949	1.3299	2.7261	1.0917
H9	2.5808	3.6650	2.3569	2.3569	2.7978	3.5729	3.5729	1.0949		2.0980	3.7483	1.8747
C10	2.5028	3.4538	2.7854	2.7854	1.4826	2.1162	2.1162	1.3299	2.0980		1.8199	2.1255
Cl11	4.1423	4.9195	4.4862	4.4862	2.7530	2.9019	2.9019	2.7261	3.7483	1.8199		2.8785
H12	4.0183	5.1098	3.9218	3.9218	3.5192	4.1336	4.1336	1.0917	1.8747	2.1255	2.8785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.514	C1	C5	H7	110.514
C1	C5	C10	113.212	H2	C1	H3	107.862
H2	C1	H4	107.862	H2	C1	C5	110.759
H3	C1	H4	107.902	H3	C1	C5	111.155
H4	C1	C5	111.155	C5	C10	C8	128.396
C5	C10	Cl11	112.542	H6	C5	H7	105.025
H6	C5	C10	108.614	H7	C5	C10	108.614
C8	C10	Cl11	119.062	H9	C8	C10	119.507
H9	C8	H12	118.049	C10	C8	H12	122.445

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

using model chemistry: LSDA/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	-0.520
2	H	0.179
3	H	0.180
4	H	0.180
5	C	-0.338
6	H	0.200
7	H	0.200
8	C	-0.319
9	H	0.168
10	C	-0.149
11	Cl	0.041
12	H	0.177

	x	y	z	Total
	2.266	-0.321	0.000	2.289
CHELPG
AIM
ESP

	x	y	z
x	9.680	0.448	0.000
y	0.448	8.485	0.000
z	0.000	0.000	4.604

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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