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	hartrees
Energy at 0K	-616.767466
Energy at 298.15K	-616.774790
Nuclear repulsion energy	213.005461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	3141	2.23
2	A'	3217	3054	0.39
3	A'	3170	3010	20.54
4	A'	3086	2930	18.99
5	A'	3073	2917	12.53
6	A'	1749	1660	41.77
7	A'	1539	1461	5.10
8	A'	1503	1427	6.76
9	A'	1446	1373	4.01
10	A'	1433	1360	2.36
11	A'	1393	1322	8.41
12	A'	1165	1106	63.92
13	A'	1094	1038	2.60
14	A'	1039	986	3.84
15	A'	887	842	9.70
16	A'	691	656	32.37
17	A'	428	407	1.72
18	A'	361	343	2.93
19	A'	259	246	0.38
20	A"	3166	3006	25.72
21	A"	3107	2950	6.30
22	A"	1529	1452	8.41
23	A"	1305	1239	0.30
24	A"	1124	1067	0.85
25	A"	908	862	48.11
26	A"	813	772	1.21
27	A"	711	675	0.05
28	A"	448	425	5.80
29	A"	285	270	0.01
30	A"	106	101	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	2.109	-1.103	0.000
H2	2.462	-2.136	0.000
H3	2.517	-0.610	0.885
H4	2.517	-0.610	-0.885
C5	0.589	-1.071	0.000
H6	0.199	-1.607	-0.872
H7	0.199	-1.607	0.872
C8	0.646	1.464	0.000
H9	1.729	1.482	0.000
C10	0.000	0.306	0.000
Cl11	-1.753	0.300	0.000
H12	0.125	2.412	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0917	1.0927	1.0927	1.5203	2.1590	2.1590	2.9549	2.6132	2.5361	4.1091	4.0366
H2	1.0917		1.7655	1.7655	2.1553	2.4824	2.4824	4.0325	3.6918	3.4677	4.8689	5.1137
H3	1.0927	1.7655		1.7697	2.1714	3.0752	2.5240	2.9299	2.4040	2.8209	4.4553	3.9544
H4	1.0927	1.7655	1.7697		2.1714	2.5240	3.0752	2.9299	2.4040	2.8209	4.4553	3.9544
C5	1.5203	2.1553	2.1714	2.1714		1.0956	1.0956	2.5353	2.7957	1.4969	2.7136	3.5132
H6	2.1590	2.4824	3.0752	2.5240	1.0956		1.7441	3.2239	3.5559	2.1116	2.8652	4.1132
H7	2.1590	2.4824	2.5240	3.0752	1.0956	1.7441		3.2239	3.5559	2.1116	2.8652	4.1132
C8	2.9549	4.0325	2.9299	2.9299	2.5353	3.2239	3.2239		1.0830	1.3264	2.6670	1.0818
H9	2.6132	3.6918	2.4040	2.4040	2.7957	3.5559	3.5559	1.0830		2.0912	3.6776	1.8545
C10	2.5361	3.4677	2.8209	2.8209	1.4969	2.1116	2.1116	1.3264	2.0912		1.7534	2.1098
Cl11	4.1091	4.8689	4.4553	4.4553	2.7136	2.8652	2.8652	2.6670	3.6776	1.7534		2.8260
H12	4.0366	5.1137	3.9544	3.9544	3.5132	4.1132	4.1132	1.0818	1.8545	2.1098	2.8260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.189	C1	C5	H7	110.189
C1	C5	C10	114.397	H2	C1	H3	107.851
H2	C1	H4	107.851	H2	C1	C5	110.128
H3	C1	H4	108.159	H3	C1	C5	111.357
H4	C1	C5	111.357	C5	C10	C8	127.691
C5	C10	Cl11	112.972	H6	C5	H7	105.492
H6	C5	C10	108.082	H7	C5	C10	108.082
C8	C10	Cl11	119.338	H9	C8	C10	120.097
H9	C8	H12	117.885	C10	C8	H12	122.018

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

using model chemistry: B1B95/6-31G*

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	-0.509
2	H	0.176
3	H	0.175
4	H	0.175
5	C	-0.330
6	H	0.191
7	H	0.191
8	C	-0.368
9	H	0.175
10	C	-0.031
11	Cl	-0.029
12	H	0.184

	x	y	z	Total
	1.839	-0.463	0.000	1.896
CHELPG
AIM
ESP

	x	y	z
x	9.437	0.346	0.000
y	0.346	8.386	0.000
z	0.000	0.000	4.848

<r²>	179.544
(<r²>)^1/2	13.399

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

using model chemistry: B1B95/6-31G*

States and conformations

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