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	hartrees
Energy at 0K	-616.806294
Energy at 298.15K	-616.813602
Nuclear repulsion energy	213.116539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3145	1.14
2	A'	3200	3055	0.28
3	A'	3154	3011	18.00
4	A'	3068	2929	18.00
5	A'	3057	2919	10.95
6	A'	1733	1655	42.63
7	A'	1512	1443	3.98
8	A'	1473	1406	7.34
9	A'	1428	1363	5.31
10	A'	1407	1343	1.94
11	A'	1375	1312	7.30
12	A'	1155	1103	58.56
13	A'	1083	1034	3.16
14	A'	1032	985	2.97
15	A'	882	842	10.19
16	A'	693	662	30.22
17	A'	429	410	1.16
18	A'	360	344	2.93
19	A'	250	239	0.28
20	A"	3151	3008	21.01
21	A"	3091	2951	4.45
22	A"	1498	1430	7.37
23	A"	1291	1232	0.33
24	A"	1113	1063	0.76
25	A"	916	874	40.91
26	A"	805	769	1.36
27	A"	711	678	0.02
28	A"	452	431	4.82
29	A"	263	252	0.01
30	A"	105	100	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	2.109	-1.109	0.000
H2	2.456	-2.145	0.000
H3	2.522	-0.618	0.885
H4	2.522	-0.618	-0.885
C5	0.587	-1.068	0.000
H6	0.194	-1.605	-0.871
H7	0.194	-1.605	0.871
C8	0.641	1.468	0.000
H9	1.723	1.491	0.000
C10	0.000	0.308	0.000
Cl11	-1.750	0.299	0.000
H12	0.114	2.412	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0920	1.0929	1.0929	1.5221	2.1614	2.1614	2.9663	2.6285	2.5411	4.1077	4.0475
H2	1.0920		1.7655	1.7655	2.1562	2.4831	2.4831	4.0432	3.7086	3.4709	4.8639	5.1236
H3	1.0929	1.7655		1.7699	2.1741	3.0782	2.5282	2.9455	2.4228	2.8286	4.4576	3.9708
H4	1.0929	1.7655	1.7699		2.1741	2.5282	3.0782	2.9455	2.4228	2.8286	4.4576	3.9708
C5	1.5221	2.1562	2.1741	2.1741		1.0962	1.0962	2.5367	2.7994	1.4965	2.7078	3.5125
H6	2.1614	2.4831	3.0782	2.5282	1.0962		1.7421	3.2250	3.5607	2.1109	2.8568	4.1112
H7	2.1614	2.4831	2.5282	3.0782	1.0962	1.7421		3.2250	3.5607	2.1109	2.8568	4.1112
C8	2.9663	4.0432	2.9455	2.9455	2.5367	3.2250	3.2250		1.0827	1.3249	2.6607	1.0812
H9	2.6285	3.7086	2.4228	2.4228	2.7994	3.5607	3.5607	1.0827		2.0896	3.6713	1.8544
C10	2.5411	3.4709	2.8286	2.8286	1.4965	2.1109	2.1109	1.3249	2.0896		1.7497	2.1071
Cl11	4.1077	4.8639	4.4576	4.4576	2.7078	2.8568	2.8568	2.6607	3.6713	1.7497		2.8174
H12	4.0475	5.1236	3.9708	3.9708	3.5125	4.1112	4.1112	1.0812	1.8544	2.1071	2.8174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.224	C1	C5	H7	110.224
C1	C5	C10	114.665	H2	C1	H3	107.818
H2	C1	H4	107.818	H2	C1	C5	110.057
H3	C1	H4	108.144	H3	C1	C5	111.430
H4	C1	C5	111.430	C5	C10	C8	127.975
C5	C10	Cl11	112.820	H6	C5	H7	105.233
H6	C5	C10	108.018	H7	C5	C10	108.018
C8	C10	Cl11	119.205	H9	C8	C10	120.109
H9	C8	H12	117.953	C10	C8	H12	121.938

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.472
2	H	0.152
3	H	0.155
4	H	0.155
5	C	-0.289
6	H	0.160
7	H	0.160
8	C	-0.415
9	H	0.153
10	C	0.230
11	Cl	-0.152
12	H	0.163

	x	y	z	Total
	1.798	-0.493	0.000	1.865
CHELPG
AIM
ESP

	x	y	z
x	9.913	0.260	0.000
y	0.260	8.888	0.000
z	0.000	0.000	5.535

<r²>	179.381
(<r²>)^1/2	13.393

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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