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	hartrees
Energy at 0K	-613.436124
Energy at 298.15K	-613.443405
HF Energy	-613.436124
Nuclear repulsion energy	210.020772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3173	0.25
2	A'	3201	3084	1.21
3	A'	3157	3041	14.31
4	A'	3076	2963	15.85
5	A'	3072	2959	2.56
6	A'	1754	1689	41.24
7	A'	1568	1510	7.22
8	A'	1527	1471	18.34
9	A'	1478	1424	5.28
10	A'	1457	1403	14.42
11	A'	1394	1343	6.87
12	A'	1172	1129	81.96
13	A'	1110	1070	2.24
14	A'	1033	995	1.83
15	A'	880	848	9.66
16	A'	650	626	38.33
17	A'	421	406	5.17
18	A'	352	339	3.83
19	A'	246	237	0.75
20	A"	3155	3039	18.53
21	A"	3105	2991	1.48
22	A"	1563	1505	11.51
23	A"	1338	1288	0.00
24	A"	1152	1110	1.12
25	A"	958	923	69.51
26	A"	834	804	2.35
27	A"	710	684	0.47
28	A"	436	420	10.05
29	A"	261	252	0.07
30	A"	100	97	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	2.021	-1.309	0.000
H2	2.257	-2.373	0.000
H3	2.460	-0.842	0.886
H4	2.460	-0.842	-0.886
C5	0.490	-1.119	0.000
H6	0.093	-1.630	-0.882
H7	0.093	-1.630	0.882
C8	0.766	1.378	0.000
H9	1.808	1.314	0.000
C10	0.000	0.280	0.000
Cl11	-1.715	0.488	0.000
H12	0.314	2.329	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0902	1.0928	1.0928	1.5428	2.1450	2.1450	2.9662	2.6317	2.5712	4.1456	4.0186
H2	1.0902		1.7806	1.7806	2.1668	2.4524	2.4524	4.0373	3.7146	3.4835	4.8950	5.0879
H3	1.0928	1.7806		1.7710	2.1769	3.0574	2.4946	2.9296	2.4200	2.8447	4.4694	3.9296
H4	1.0928	1.7806	1.7710		2.1769	2.4946	3.0574	2.9296	2.4200	2.8447	4.4694	3.9296
C5	1.5428	2.1668	2.1769	2.1769		1.0945	1.0945	2.5125	2.7670	1.4824	2.7282	3.4522
H6	2.1450	2.4524	3.0574	2.4946	1.0945		1.7644	3.2069	3.5200	2.1064	2.9209	4.0623
H7	2.1450	2.4524	2.4946	3.0574	1.0945	1.7644		3.2069	3.5200	2.1064	2.9209	4.0623
C8	2.9662	4.0373	2.9296	2.9296	2.5125	3.2069	3.2069		1.0444	1.3390	2.6355	1.0524
H9	2.6317	3.7146	2.4200	2.4200	2.7670	3.5200	3.5200	1.0444		2.0830	3.6185	1.8064
C10	2.5712	3.4835	2.8447	2.8447	1.4824	2.1064	2.1064	1.3390	2.0830		1.7272	2.0726
Cl11	4.1456	4.8950	4.4694	4.4694	2.7282	2.9209	2.9209	2.6355	3.6185	1.7272		2.7393
H12	4.0186	5.0879	3.9296	3.9296	3.4522	4.0623	4.0623	1.0524	1.8064	2.0726	2.7393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	107.627	C1	C5	H7	107.627
C1	C5	C10	116.388	H2	C1	H3	109.305
H2	C1	H4	109.305	H2	C1	C5	109.562
H3	C1	H4	108.248	H3	C1	C5	110.197
H4	C1	C5	110.197	C5	C10	C8	125.802
C5	C10	Cl11	116.221	H6	C5	H7	107.425
H6	C5	C10	108.719	H7	C5	C10	108.719
C8	C10	Cl11	117.977	H9	C8	C10	121.350
H9	C8	H12	118.972	C10	C8	H12	119.678

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

using model chemistry: HSEh1PBE/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	-0.635
2	H	0.229
3	H	0.225
4	H	0.225
5	C	-0.467
6	H	0.258
7	H	0.258
8	C	-0.398
9	H	0.234
10	C	-0.213
11	Cl	0.040
12	H	0.244

	x	y	z	Total
	2.510	-0.066	0.000	2.511
CHELPG
AIM
ESP

	x	y	z
x	9.128	0.538	0.000
y	0.538	7.872	0.000
z	0.000	0.000	4.098

<r²>	184.374
(<r²>)^1/2	13.578

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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