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	hartrees
Energy at 0K	-613.827287
Energy at 298.15K	-613.834623
Nuclear repulsion energy	212.413114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3142	1.52
2	A'	3201	3056	0.29
3	A'	3153	3011	16.76
4	A'	3074	2936	16.02
5	A'	3068	2930	5.32
6	A'	1728	1650	36.75
7	A'	1565	1495	6.51
8	A'	1525	1456	15.78
9	A'	1473	1407	4.17
10	A'	1450	1385	14.67
11	A'	1388	1325	3.90
12	A'	1178	1125	65.54
13	A'	1102	1052	2.40
14	A'	1028	981	1.97
15	A'	873	834	11.18
16	A'	673	643	30.44
17	A'	432	413	2.94
18	A'	362	346	3.41
19	A'	258	247	0.35
20	A"	3152	3010	21.34
21	A"	3101	2961	2.43
22	A"	1558	1488	11.10
23	A"	1333	1273	0.07
24	A"	1147	1095	1.06
25	A"	950	907	65.21
26	A"	832	795	2.12
27	A"	714	682	0.10
28	A"	445	425	9.68
29	A"	270	257	0.03
30	A"	104	100	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	2.123	-1.081	0.000
H2	2.496	-2.109	0.000
H3	2.511	-0.576	0.889
H4	2.511	-0.576	-0.889
C5	0.590	-1.079	0.000
H6	0.212	-1.613	-0.880
H7	0.212	-1.613	0.880
C8	0.650	1.459	0.000
H9	1.733	1.476	0.000
C10	0.000	0.304	0.000
Cl11	-1.764	0.294	0.000
H12	0.130	2.407	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0930	1.0937	1.0937	1.5330	2.1702	2.1702	2.9365	2.5872	2.5353	4.1234	4.0178
H2	1.0930		1.7725	1.7725	2.1657	2.4968	2.4968	4.0168	3.6654	3.4713	4.8906	5.0981
H3	1.0937	1.7725		1.7780	2.1754	3.0805	2.5220	2.8969	2.3677	2.8051	4.4521	3.9186
H4	1.0937	1.7725	1.7780		2.1754	2.5220	3.0805	2.8969	2.3677	2.8051	4.4521	3.9186
C5	1.5330	2.1657	2.1754	2.1754		1.0966	1.0966	2.5384	2.7988	1.5037	2.7254	3.5164
H6	2.1702	2.4968	3.0805	2.5220	1.0966		1.7599	3.2252	3.5537	2.1199	2.8838	4.1161
H7	2.1702	2.4968	2.5220	3.0805	1.0966	1.7599		3.2252	3.5537	2.1199	2.8838	4.1161
C8	2.9365	4.0168	2.8969	2.8969	2.5384	3.2252	3.2252		1.0828	1.3251	2.6801	1.0815
H9	2.5872	3.6654	2.3677	2.3677	2.7988	3.5537	3.5537	1.0828		2.0919	3.6910	1.8533
C10	2.5353	3.4713	2.8051	2.8051	1.5037	2.1199	2.1199	1.3251	2.0919		1.7640	2.1072
Cl11	4.1234	4.8906	4.4521	4.4521	2.7254	2.8838	2.8838	2.6801	3.6910	1.7640		2.8376
H12	4.0178	5.0981	3.9186	3.9186	3.5164	4.1161	4.1161	1.0815	1.8533	2.1072	2.8376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.129	C1	C5	H7	110.129
C1	C5	C10	113.205	H2	C1	H3	108.306
H2	C1	H4	108.306	H2	C1	C5	109.994
H3	C1	H4	108.741	H3	C1	C5	110.710
H4	C1	C5	110.710	C5	C10	C8	127.512
C5	C10	Cl11	112.796	H6	C5	H7	106.726
H6	C5	C10	108.209	H7	C5	C10	108.209
C8	C10	Cl11	119.692	H9	C8	C10	120.293
H9	C8	H12	117.807	C10	C8	H12	121.901

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

using model chemistry: B1B95/3-21G*

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	-0.612
2	H	0.220
3	H	0.217
4	H	0.217
5	C	-0.462
6	H	0.246
7	H	0.246
8	C	-0.396
9	H	0.221
10	C	-0.137
11	Cl	0.009
12	H	0.231

	x	y	z	Total
	1.927	-0.422	0.000	1.973
CHELPG
AIM
ESP

	x	y	z
x	9.100	0.362	0.000
y	0.362	7.952	0.000
z	0.000	0.000	4.396

<r²>	180.347
(<r²>)^1/2	13.429

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

using model chemistry: B1B95/3-21G*

States and conformations

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