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	hartrees
Energy at 0K	-616.768641
Energy at 298.15K	-616.775772
Nuclear repulsion energy	208.545880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3134	16.17
2	A	3182	3061	8.70
3	A	3167	3046	12.13
4	A	3160	3040	13.14
5	A	3141	3022	7.88
6	A	3126	3007	8.28
7	A	3050	2934	14.23
8	A	1718	1652	0.72
9	A	1538	1480	4.94
10	A	1529	1471	8.21
11	A	1500	1443	11.75
12	A	1461	1405	10.06
13	A	1371	1319	2.61
14	A	1354	1302	0.71
15	A	1265	1217	18.26
16	A	1220	1174	31.34
17	A	1128	1085	3.98
18	A	1067	1026	31.58
19	A	1044	1004	9.34
20	A	1013	975	16.23
21	A	994	956	43.58
22	A	884	850	11.68
23	A	716	689	35.95
24	A	581	559	29.95
25	A	438	421	21.43
26	A	321	309	1.46
27	A	303	291	3.92
28	A	272	261	7.30
29	A	250	241	0.30
30	A	103	99	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	3.203	-0.851	0.435
C2	1.233	-0.068	0.426
H3	2.422	-0.669	-1.228
C4	2.340	-0.552	-0.151
H5	0.173	0.274	-1.412
C6	0.037	0.391	-0.336
H7	-0.667	1.854	1.104
H8	-1.372	2.033	-0.515
H9	0.314	2.518	-0.221
C10	-0.460	1.782	0.032
H11	1.169	0.030	1.508
Cl12	-1.420	-0.853	0.030

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1206	1.8465	1.0852	3.7233	3.4876	4.7689	5.4918	4.4865	4.5295	2.4630	4.6411
C2	2.1206		2.1242	1.3389	2.1495	1.4904	2.7859	3.4768	2.8197	2.5385	1.0885	2.7944
H3	1.8465	2.1242		1.0872	2.4458	2.7581	4.6199	4.7125	3.9515	3.9876	3.0897	4.0465
C4	1.0852	1.3389	1.0872		2.6404	2.4955	4.0500	4.5386	3.6790	3.6499	2.1121	3.7760
H5	3.7233	2.1495	2.4458	2.6404		1.0910	3.0874	2.5075	2.5444	2.1817	3.0957	2.4258
C6	3.4876	1.4904	2.7581	2.4955	1.0910		2.1699	2.1714	2.1478	1.5221	2.1942	1.9504
H7	4.7689	2.7859	4.6199	4.0500	3.0874	2.1699		1.7752	1.7773	1.0943	2.6196	3.0082
H8	5.4918	3.4768	4.7125	4.5386	2.5075	2.1714	1.7752		1.7792	1.0929	3.8169	2.9376
H9	4.4865	2.8197	3.9515	3.6790	2.5444	2.1478	1.7773	1.7792		1.0976	3.1487	3.7990
C10	4.5295	2.5385	3.9876	3.6499	2.1817	1.5221	1.0943	1.0929	1.0976		2.8118	2.8044
H11	2.4630	1.0885	3.0897	2.1121	3.0957	2.1942	2.6196	3.8169	3.1487	2.8118		3.1096
Cl12	4.6411	2.7944	4.0465	3.7760	2.4258	1.9504	3.0082	2.9376	3.7990	2.8044	3.1096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.696	H1	C4	H3	116.427
C2	C4	H3	121.877	C2	C6	H5	111.816
C2	C6	C10	114.838	C2	C6	Cl12	107.863
C4	C2	C6	123.681	C4	C2	H11	120.586
H5	C6	C10	112.156	H5	C6	Cl12	102.071
C6	C2	H11	115.723	C6	C10	H7	111.004
C6	C10	H8	111.212	C6	C10	H9	109.064
H7	C10	H8	108.508	H7	C10	H9	108.354
H8	C10	H9	108.625	C10	C6	Cl12	107.078

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

using model chemistry: B3LYP/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	0.142
2	C	0.004
3	H	0.137
4	C	-0.288
5	H	0.189
6	C	-0.317
7	H	0.163
8	H	0.166
9	H	0.154
10	C	-0.388
11	H	0.144
12	Cl	-0.107

	x	y	z	Total
	2.303	1.933	-0.384	3.031
CHELPG
AIM
ESP

	x	y	z
x	10.455	-0.078	-0.644
y	-0.078	6.668	0.076
z	-0.644	0.076	6.159

<r²>	180.066
(<r²>)^1/2	13.419

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

using model chemistry: B3LYP/6-31G

States and conformations

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