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	hartrees
Energy at 0K	-41.659112
Energy at 298.15K	-41.666180
Nuclear repulsion energy	89.826223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3166	9.62
2	A'	3174	3074	1.92
3	A'	3127	3028	53.18
4	A'	3044	2948	14.41
5	A'	3041	2945	39.77
6	A'	1703	1649	46.68
7	A'	1519	1471	6.06
8	A'	1494	1447	12.01
9	A'	1436	1391	6.65
10	A'	1419	1374	5.78
11	A'	1367	1324	9.63
12	A'	1130	1094	80.70
13	A'	1080	1046	3.36
14	A'	1018	986	7.43
15	A'	858	831	8.06
16	A'	625	606	44.51
17	A'	402	390	4.05
18	A'	341	330	4.06
19	A'	239	231	0.64
20	A"	3132	3034	76.66
21	A"	3084	2987	10.93
22	A"	1511	1464	10.27
23	A"	1279	1239	0.08
24	A"	1112	1077	1.78
25	A"	933	903	95.74
26	A"	806	781	2.81
27	A"	686	664	0.17
28	A"	415	402	11.97
29	A"	252	244	0.07
30	A"	73	71	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.644	-1.985	0.000
H2	0.212	-3.001	0.000
H3	1.282	-1.887	0.895
H4	1.282	-1.887	-0.895
C5	-0.500	-0.931	0.000
H6	-1.149	-1.075	-0.883
H7	-1.149	-1.075	0.883
C8	1.276	0.989	0.000
H9	2.118	0.292	0.000
C10	0.000	0.511	0.000
Cl11	-1.396	1.748	0.000
H12	1.495	2.058	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.1038	1.1036	1.1036	1.5552	2.1959	2.1959	3.0402	2.7125	2.5774	4.2539	4.1315
H2	1.1038		1.7852	1.7852	2.1883	2.5179	2.5179	4.1290	3.8045	3.5179	5.0136	5.2189
H3	1.1036	1.7852		1.7898	2.2115	3.1195	2.5630	3.0116	2.4992	2.8624	4.6027	4.0506
H4	1.1036	1.7852	1.7898		2.2115	2.5630	3.1195	3.0116	2.4992	2.8624	4.6027	4.0506
C5	1.5552	2.1883	2.2115	2.2115		1.1054	1.1054	2.6163	2.8904	1.5267	2.8253	3.5942
H6	2.1959	2.5179	3.1195	2.5630	1.1054		1.7668	3.3051	3.6504	2.1486	2.9687	4.1938
H7	2.1959	2.5179	2.5630	3.1195	1.1054	1.7668		3.3051	3.6504	2.1486	2.9687	4.1938
C8	3.0402	4.1290	3.0116	3.0116	2.6163	3.3051	3.3051		1.0931	1.3630	2.7781	1.0914
H9	2.7125	3.8045	2.4992	2.4992	2.8904	3.6504	3.6504	1.0931		2.1298	3.8041	1.8733
C10	2.5774	3.5179	2.8624	2.8624	1.5267	2.1486	2.1486	1.3630	2.1298		1.8652	2.1513
Cl11	4.2539	5.0136	4.6027	4.6027	2.8253	2.9687	2.9687	2.7781	3.8041	1.8652		2.9070
H12	4.1315	5.2189	4.0506	4.0506	3.5942	4.1938	4.1938	1.0914	1.8733	2.1513	2.9070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.097	C1	C5	H7	110.097
C1	C5	C10	113.501	H2	C1	H3	107.946
H2	C1	H4	107.946	H2	C1	C5	109.602
H3	C1	H4	108.361	H3	C1	C5	111.429
H4	C1	C5	111.429	C5	C10	C8	129.658
C5	C10	Cl11	112.424	H6	C5	H7	106.110
H6	C5	C10	108.374	H7	C5	C10	108.374
C8	C10	Cl11	117.919	H9	C8	C10	119.854
H9	C8	H12	118.088	C10	C8	H12	122.058

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

using model chemistry: B3LYP/CEP-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	-0.454
2	H	0.169
3	H	0.144
4	H	0.144
5	C	-0.079
6	H	0.147
7	H	0.147
8	C	-0.425
9	H	0.219
10	C	-0.181
11	Cl	-0.056
12	H	0.225

	x	y	z	Total
	1.498	-2.097	0.000	2.577
CHELPG
AIM
ESP

	x	y	z
x	9.912	-0.884	0.000
y	-0.884	8.679	0.000
z	0.000	0.000	4.287

<r²>	130.910
(<r²>)^1/2	11.442

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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