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	hartrees
Energy at 0K	-616.657779
Energy at 298.15K	-616.664742
Nuclear repulsion energy	206.365513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3150	19.81
2	A	3097	3073	12.69
3	A	3086	3062	17.53
4	A	3081	3057	11.12
5	A	3061	3037	7.04
6	A	3044	3021	10.52
7	A	2970	2947	15.91
8	A	1652	1639	0.98
9	A	1501	1490	4.46
10	A	1490	1479	6.76
11	A	1461	1450	10.93
12	A	1419	1408	7.57
13	A	1334	1324	3.64
14	A	1319	1309	0.97
15	A	1221	1212	11.41
16	A	1176	1167	36.52
17	A	1087	1079	4.94
18	A	1032	1024	25.21
19	A	1008	1000	16.27
20	A	982	974	8.85
21	A	949	942	38.95
22	A	853	847	11.34
23	A	687	682	30.31
24	A	547	543	27.18
25	A	412	409	26.69
26	A	310	308	1.39
27	A	292	289	5.57
28	A	258	257	8.97
29	A	243	241	0.38
30	A	104	103	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	3.223	-0.871	0.441
C2	1.248	-0.052	0.427
H3	2.427	-0.717	-1.232
C4	2.353	-0.572	-0.150
H5	0.177	0.283	-1.425
C6	0.050	0.411	-0.341
H7	-0.675	1.876	1.109
H8	-1.392	2.043	-0.520
H9	0.299	2.555	-0.230
C10	-0.470	1.803	0.029
H11	1.195	0.074	1.514
Cl12	-1.432	-0.870	0.033

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1377	1.8588	1.0928	3.7534	3.5097	4.8147	5.5419	4.5537	4.5776	2.4814	4.6725
C2	2.1377		2.1409	1.3502	2.1651	1.4962	2.8069	3.5010	2.8510	2.5594	1.0963	2.8298
H3	1.8588	2.1409		1.0947	2.4697	2.7774	4.6713	4.7654	4.0294	4.0410	3.1123	4.0640
C4	1.0928	1.3502	1.0947		2.6631	2.5109	4.0915	4.5827	3.7418	3.6931	2.1277	3.8013
H5	3.7534	2.1651	2.4697	2.6631		1.0984	3.1113	2.5253	2.5696	2.2002	3.1175	2.4580
C6	3.5097	1.4962	2.7774	2.5109	1.0984		2.1850	2.1856	2.1614	1.5316	2.2061	1.9940
H7	4.8147	2.8069	4.6713	4.0915	3.1113	2.1850		1.7878	1.7892	1.1017	2.6282	3.0445
H8	5.5419	3.5010	4.7654	4.5827	2.5253	2.1856	1.7878		1.7909	1.1001	3.8355	2.9645
H9	4.5537	2.8510	4.0294	3.7418	2.5696	2.1614	1.7892	1.7909		1.1059	3.1627	3.8461
C10	4.5776	2.5594	4.0410	3.6931	2.2002	1.5316	1.1017	1.1001	1.1059		2.8229	2.8406
H11	2.4814	1.0963	3.1123	2.1277	3.1175	2.2061	2.6282	3.8355	3.1627	2.8229		3.1601
Cl12	4.6725	2.8298	4.0640	3.8013	2.4580	1.9940	3.0445	2.9645	3.8461	2.8406	3.1601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.741	H1	C4	H3	116.365
C2	C4	H3	121.893	C2	C6	H5	112.212
C2	C6	C10	115.400	C2	C6	Cl12	107.487
C4	C2	C6	123.721	C4	C2	H11	120.493
H5	C6	C10	112.516	H5	C6	Cl12	101.311
C6	C2	H11	115.775	C6	C10	H7	111.100
C6	C10	H8	111.241	C6	C10	H9	109.001
H7	C10	H8	108.582	H7	C10	H9	108.288
H8	C10	H9	108.549	C10	C6	Cl12	106.621

All results from a given calculation for CH₂CHCHClCH₃ (1-Butene, 3-chloro-)

using model chemistry: BLYP/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	H	0.124
2	C	0.030
3	H	0.120
4	C	-0.254
5	H	0.167
6	C	-0.265
7	H	0.149
8	H	0.152
9	H	0.139
10	C	-0.352
11	H	0.120
12	Cl	-0.129

	x	y	z	Total
	2.352	1.961	-0.373	3.084
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	183.279
(<r²>)^1/2	13.538

All results from a given calculation for CH2CHCHClCH3 (1-Butene, 3-chloro-)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for CH₂CHCHClCH₃ (1-Butene, 3-chloro-)