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	hartrees
Energy at 0K	-616.820234
Energy at 298.15K	-616.827484
Nuclear repulsion energy	211.398783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3137	3.07
2	A'	3191	3057	0.65
3	A'	3128	2997	24.86
4	A'	3057	2929	19.88
5	A'	3040	2912	14.80
6	A'	1724	1652	39.97
7	A'	1539	1475	4.09
8	A'	1507	1443	5.62
9	A'	1452	1391	2.31
10	A'	1433	1373	2.85
11	A'	1393	1334	5.55
12	A'	1156	1108	66.86
13	A'	1088	1042	2.05
14	A'	1025	982	1.57
15	A'	873	836	11.44
16	A'	674	645	35.41
17	A'	427	409	2.20
18	A'	360	345	3.36
19	A'	253	242	0.39
20	A"	3127	2995	30.90
21	A"	3066	2937	8.58
22	A"	1528	1464	6.70
23	A"	1307	1252	0.27
24	A"	1128	1081	0.73
25	A"	903	865	45.06
26	A"	815	780	1.09
27	A"	706	676	0.04
28	A"	442	423	4.77
29	A"	263	252	0.01
30	A"	100	95	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	2.149	-1.076	0.000
H2	2.513	-2.109	0.000
H3	2.555	-0.578	0.887
H4	2.555	-0.578	-0.887
C5	0.618	-1.063	0.000
H6	0.238	-1.609	-0.874
H7	0.238	-1.609	0.874
C8	0.618	1.489	0.000
H9	1.702	1.537	0.000
C10	0.000	0.311	0.000
Cl11	-1.776	0.268	0.000
H12	0.073	2.426	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0948	1.0953	1.0953	1.5309	2.1677	2.1677	2.9871	2.6507	2.5575	4.1483	4.0708
H2	1.0948		1.7698	1.7698	2.1641	2.4872	2.4872	4.0659	3.7344	3.4879	4.9027	5.1490
H3	1.0953	1.7698		1.7742	2.1845	3.0872	2.5357	2.9679	2.4464	2.8464	4.5003	3.9958
H4	1.0953	1.7698	1.7742		2.1845	2.5357	3.0872	2.9679	2.4464	2.8464	4.5003	3.9958
C5	1.5309	2.1641	2.1845	2.1845		1.0985	1.0985	2.5514	2.8161	1.5059	2.7386	3.5307
H6	2.1677	2.4872	3.0872	2.5357	1.0985		1.7478	3.2412	3.5780	2.1227	2.8885	4.1318
H7	2.1677	2.4872	2.5357	3.0872	1.0985	1.7478		3.2412	3.5780	2.1227	2.8885	4.1318
C8	2.9871	4.0659	2.9679	2.9679	2.5514	3.2412	3.2412		1.0849	1.3305	2.6868	1.0838
H9	2.6507	3.7344	2.4464	2.4464	2.8161	3.5780	3.5780	1.0849		2.0975	3.7015	1.8556
C10	2.5575	3.4879	2.8464	2.8464	1.5059	2.1227	2.1227	1.3305	2.0975		1.7760	2.1165
Cl11	4.1483	4.9027	4.5003	4.5003	2.7386	2.8885	2.8885	2.6868	3.7015	1.7760		2.8413
H12	4.0708	5.1490	3.9958	3.9958	3.5307	4.1318	4.1318	1.0838	1.8556	2.1165	2.8413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.962	C1	C5	H7	109.962
C1	C5	C10	114.735	H2	C1	H3	107.821
H2	C1	H4	107.821	H2	C1	C5	109.903
H3	C1	H4	108.168	H3	C1	C5	111.491
H4	C1	C5	111.491	C5	C10	C8	128.092
C5	C10	Cl11	112.863	H6	C5	H7	105.411
H6	C5	C10	108.167	H7	C5	C10	108.167
C8	C10	Cl11	119.044	H9	C8	C10	120.201
H9	C8	H12	117.653	C10	C8	H12	122.147

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

using model chemistry: B3LYPultrafine/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	-0.458
2	H	0.155
3	H	0.157
4	H	0.157
5	C	-0.288
6	H	0.169
7	H	0.169
8	C	-0.346
9	H	0.159
10	C	0.014
11	Cl	-0.053
12	H	0.165

	x	y	z	Total
	1.903	-0.415	0.000	1.948
CHELPG
AIM
ESP

	x	y	z
x	9.548	0.350	0.000
y	0.350	8.472	0.000
z	0.000	0.000	4.854

<r²>	182.394
(<r²>)^1/2	13.505

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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