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	hartrees
Energy at 0K	-614.816193
Energy at 298.15K	-614.823396
Nuclear repulsion energy	213.405760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3169	0.26
2	A'	3099	3064	0.48
3	A'	3078	3043	11.02
4	A'	2980	2946	15.49
5	A'	2965	2932	6.73
6	A'	1686	1667	57.67
7	A'	1412	1396	7.47
8	A'	1374	1358	16.49
9	A'	1334	1319	11.97
10	A'	1327	1312	0.62
11	A'	1294	1280	20.97
12	A'	1112	1100	45.24
13	A'	1056	1044	9.85
14	A'	997	985	5.57
15	A'	860	850	6.72
16	A'	683	676	26.24
17	A'	422	417	1.50
18	A'	358	354	2.39
19	A'	254	251	0.24
20	A"	3062	3027	11.91
21	A"	2999	2965	1.50
22	A"	1395	1380	12.02
23	A"	1210	1196	0.59
24	A"	1046	1034	1.37
25	A"	854	844	46.04
26	A"	761	753	1.06
27	A"	673	665	0.11
28	A"	440	436	9.17
29	A"	252	249	0.02
30	A"	114	113	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	2.092	-1.089	0.000
H2	2.468	-2.129	0.000
H3	2.500	-0.581	0.895
H4	2.500	-0.581	-0.895
C5	0.582	-1.068	0.000
H6	0.179	-1.612	-0.880
H7	0.179	-1.612	0.880
C8	0.658	1.455	0.000
H9	1.757	1.454	0.000
C10	0.000	0.296	0.000
Cl11	-1.747	0.299	0.000
H12	0.133	2.418	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.1053	1.1074	1.1074	1.5096	2.1698	2.1698	2.9206	2.5656	2.5087	4.0825	4.0172
H2	1.1053		1.7881	1.7881	2.1634	2.5062	2.5062	4.0148	3.6529	3.4592	4.8641	5.1110
H3	1.1074	1.7881		1.7902	2.1717	3.0991	2.5402	2.8882	2.3446	2.7966	4.4292	3.9243
H4	1.1074	1.7881	1.7902		2.1717	2.5402	3.0991	2.8882	2.3446	2.7966	4.4292	3.9243
C5	1.5096	2.1634	2.1717	2.1717		1.1110	1.1110	2.5238	2.7820	1.4823	2.7009	3.5143
H6	2.1698	2.5062	3.0991	2.5402	1.1110		1.7606	3.2269	3.5593	2.1087	2.8526	4.1253
H7	2.1698	2.5062	2.5402	3.0991	1.1110	1.7606		3.2269	3.5593	2.1087	2.8526	4.1253
C8	2.9206	4.0148	2.8882	2.8882	2.5238	3.2269	3.2269		1.0988	1.3332	2.6689	1.0967
H9	2.5656	3.6529	2.3446	2.3446	2.7820	3.5593	3.5593	1.0988		2.1045	3.6897	1.8883
C10	2.5087	3.4592	2.7966	2.7966	1.4823	2.1087	2.1087	1.3332	2.1045		1.7474	2.1264
Cl11	4.0825	4.8641	4.4292	4.4292	2.7009	2.8526	2.8526	2.6689	3.6897	1.7474		2.8329
H12	4.0172	5.1110	3.9243	3.9243	3.5143	4.1253	4.1253	1.0967	1.8883	2.1264	2.8329

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.863	C1	C5	H7	110.863
C1	C5	C10	113.954	H2	C1	H3	107.825
H2	C1	H4	107.825	H2	C1	C5	110.706
H3	C1	H4	107.862	H3	C1	C5	111.236
H4	C1	C5	111.236	C5	C10	C8	127.299
C5	C10	Cl11	113.237	H6	C5	H7	104.808
H6	C5	C10	107.944	H7	C5	C10	107.944
C8	C10	Cl11	119.464	H9	C8	C10	119.531
H9	C8	H12	118.654	C10	C8	H12	121.815

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

using model chemistry: LSDA/aug-cc-pVDZ

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	0.605
2	H	-0.301
3	H	-0.092
4	H	-0.092
5	C	0.755
6	H	-0.190
7	H	-0.190
8	C	0.874
9	H	-0.559
10	C	-0.109
11	Cl	-0.148
12	H	-0.553

	x	y	z	Total
	1.694	-0.624	0.000	1.805
CHELPG
AIM
ESP

	x	y	z
x	11.947	0.152	0.000
y	0.152	10.813	0.000
z	0.000	0.000	7.596

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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