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	hartrees
Energy at 0K	-616.795753
Energy at 298.15K	-616.803068
Nuclear repulsion energy	212.713998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3307	3147	1.59
2	A'	3212	3056	0.29
3	A'	3165	3012	19.32
4	A'	3079	2929	19.03
5	A'	3069	2920	11.89
6	A'	1742	1657	44.09
7	A'	1526	1452	4.86
8	A'	1488	1416	7.73
9	A'	1439	1369	4.17
10	A'	1422	1353	2.37
11	A'	1385	1318	9.54
12	A'	1162	1106	64.92
13	A'	1090	1037	2.48
14	A'	1036	986	3.89
15	A'	885	842	9.90
16	A'	693	660	31.43
17	A'	432	411	1.70
18	A'	364	347	2.94
19	A'	255	242	0.33
20	A"	3162	3009	24.15
21	A"	3105	2954	5.87
22	A"	1513	1440	8.05
23	A"	1300	1237	0.25
24	A"	1119	1065	0.99
25	A"	910	866	47.99
26	A"	812	772	1.34
27	A"	709	675	0.04
28	A"	449	427	6.24
29	A"	268	255	0.01
30	A"	104	99	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	2.113	-1.107	0.000
H2	2.463	-2.141	0.000
H3	2.525	-0.615	0.885
H4	2.525	-0.615	-0.885
C5	0.592	-1.070	0.000
H6	0.200	-1.606	-0.872
H7	0.200	-1.606	0.872
C8	0.644	1.469	0.000
H9	1.727	1.487	0.000
C10	0.000	0.308	0.000
Cl11	-1.756	0.299	0.000
H12	0.120	2.415	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0920	1.0928	1.0928	1.5219	2.1610	2.1610	2.9647	2.6224	2.5426	4.1164	4.0464
H2	1.0920		1.7650	1.7650	2.1563	2.4835	2.4835	4.0420	3.7021	3.4731	4.8738	5.1231
H3	1.0928	1.7650		1.7702	2.1741	3.0779	2.5270	2.9430	2.4165	2.8299	4.4657	3.9683
H4	1.0928	1.7650	1.7702		2.1741	2.5270	3.0779	2.9430	2.4165	2.8299	4.4657	3.9683
C5	1.5219	2.1563	2.1741	2.1741		1.0962	1.0962	2.5393	2.7981	1.4993	2.7175	3.5167
H6	2.1610	2.4835	3.0779	2.5270	1.0962		1.7444	3.2270	3.5585	2.1128	2.8664	4.1155
H7	2.1610	2.4835	2.5270	3.0779	1.0962	1.7444		3.2270	3.5585	2.1128	2.8664	4.1155
C8	2.9647	4.0420	2.9430	2.9430	2.5393	3.2270	3.2270		1.0830	1.3279	2.6703	1.0818
H9	2.6224	3.7021	2.4165	2.4165	2.7981	3.5585	3.5585	1.0830		2.0916	3.6804	1.8558
C10	2.5426	3.4731	2.8299	2.8299	1.4993	2.1128	2.1128	1.3279	2.0916		1.7561	2.1107
Cl11	4.1164	4.8738	4.4657	4.4657	2.7175	2.8664	2.8664	2.6703	3.6804	1.7561		2.8279
H12	4.0464	5.1231	3.9683	3.9683	3.5167	4.1155	4.1155	1.0818	1.8558	2.1107	2.8279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.198	C1	C5	H7	110.198
C1	C5	C10	114.617	H2	C1	H3	107.771
H2	C1	H4	107.771	H2	C1	C5	110.077
H3	C1	H4	108.179	H3	C1	C5	111.447
H4	C1	C5	111.447	C5	C10	C8	127.732
C5	C10	Cl11	112.951	H6	C5	H7	105.436
H6	C5	C10	107.977	H7	C5	C10	107.977
C8	C10	Cl11	119.318	H9	C8	C10	120.012
H9	C8	H12	118.018	C10	C8	H12	121.970

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

using model chemistry: mPW1PW91/6-31G**

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	-0.416
2	H	0.143
3	H	0.145
4	H	0.145
5	C	-0.258
6	H	0.161
7	H	0.161
8	C	-0.284
9	H	0.142
10	C	-0.064
11	Cl	-0.025
12	H	0.150

	x	y	z	Total
	1.863	-0.476	0.000	1.923
CHELPG
AIM
ESP

<r²>	180.055
(<r²>)^1/2	13.418

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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