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	hartrees
Energy at 0K	-616.617642
Energy at 298.15K	-616.624961
HF Energy	-616.333438
Nuclear repulsion energy	212.703392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3145	1.43
2	A'	3187	3058	0.39
3	A'	3133	3006	22.35
4	A'	3060	2936	20.34
5	A'	3051	2927	10.74
6	A'	1697	1629	43.94
7	A'	1524	1462	3.85
8	A'	1488	1428	7.89
9	A'	1439	1381	3.47
10	A'	1419	1361	3.08
11	A'	1383	1327	6.04
12	A'	1159	1112	54.08
13	A'	1085	1041	2.58
14	A'	1026	984	1.64
15	A'	877	841	11.15
16	A'	682	654	29.68
17	A'	428	410	1.42
18	A'	360	346	2.78
19	A'	253	243	0.32
20	A"	3132	3004	25.22
21	A"	3078	2953	4.64
22	A"	1513	1451	7.87
23	A"	1302	1249	0.67
24	A"	1122	1077	0.93
25	A"	913	876	43.79
26	A"	811	778	0.58
27	A"	712	683	0.01
28	A"	447	429	5.87
29	A"	259	248	0.02
30	A"	103	99	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	2.134	-1.069	0.000
H2	2.497	-2.095	0.000
H3	2.535	-0.572	0.882
H4	2.535	-0.572	-0.882
C5	0.611	-1.059	0.000
H6	0.230	-1.598	-0.870
H7	0.230	-1.598	0.870
C8	0.618	1.479	0.000
H9	1.697	1.521	0.000
C10	0.000	0.307	0.000
Cl11	-1.763	0.268	0.000
H12	0.074	2.409	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0883	1.0888	1.0888	1.5237	2.1593	2.1593	2.9653	2.6270	2.5396	4.1208	4.0429
H2	1.0883		1.7603	1.7603	2.1520	2.4784	2.4784	4.0381	3.7039	3.4649	4.8718	5.1148
H3	1.0888	1.7603		1.7642	2.1723	3.0717	2.5230	2.9432	2.4217	2.8248	4.4680	3.9657
H4	1.0888	1.7603	1.7642		2.1723	2.5230	3.0717	2.9432	2.4217	2.8248	4.4680	3.9657
C5	1.5237	2.1520	2.1723	2.1723		1.0919	1.0919	2.5383	2.7993	1.4964	2.7198	3.5096
H6	2.1593	2.4784	3.0717	2.5230	1.0919		1.7401	3.2212	3.5546	2.1068	2.8657	4.1035
H7	2.1593	2.4784	2.5230	3.0717	1.0919	1.7401		3.2212	3.5546	2.1068	2.8657	4.1035
C8	2.9653	4.0381	2.9432	2.9432	2.5383	3.2212	3.2212		1.0790	1.3253	2.6721	1.0776
H9	2.6270	3.7039	2.4217	2.4217	2.7993	3.5546	3.5546	1.0790		2.0861	3.6799	1.8497
C10	2.5396	3.4649	2.8248	2.8248	1.4964	2.1068	2.1068	1.3253	2.0861		1.7639	2.1035
Cl11	4.1208	4.8718	4.4680	4.4680	2.7198	2.8657	2.8657	2.6721	3.6799	1.7639		2.8217
H12	4.0429	5.1148	3.9657	3.9657	3.5096	4.1035	4.1035	1.0776	1.8497	2.1035	2.8217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.200	C1	C5	H7	110.200
C1	C5	C10	114.469	H2	C1	H3	107.911
H2	C1	H4	107.911	H2	C1	C5	109.836
H3	C1	H4	108.214	H3	C1	C5	111.418
H4	C1	C5	111.418	C5	C10	C8	128.100
C5	C10	Cl11	112.814	H6	C5	H7	105.664
H6	C5	C10	107.951	H7	C5	C10	107.951
C8	C10	Cl11	119.086	H9	C8	C10	120.034
H9	C8	H12	118.116	C10	C8	H12	121.850

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.319
2	H	0.111
3	H	0.103
4	H	0.103
5	C	-0.133
6	H	0.113
7	H	0.113
8	C	-0.335
9	H	0.138
10	C	0.112
11	Cl	-0.155
12	H	0.149

	x	y	z
x	10.672	0.245	0.000
y	0.245	9.492	0.000
z	0.000	0.000	6.162

<r²>	180.764
(<r²>)^1/2	13.445

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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