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	hartrees
Energy at 0K	-616.578539
Energy at 298.15K	-616.585744
HF Energy	-616.578539
Nuclear repulsion energy	213.566698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3114	8.55
2	A	3165	3042	4.15
3	A	3150	3027	9.31
4	A	3145	3023	10.87
5	A	3130	3008	14.89
6	A	3108	2987	1.22
7	A	3052	2933	12.37
8	A	1722	1655	2.94
9	A	1486	1429	1.71
10	A	1480	1423	10.20
11	A	1453	1397	10.40
12	A	1404	1349	8.31
13	A	1334	1282	1.61
14	A	1314	1263	1.49
15	A	1255	1206	18.85
16	A	1201	1154	10.95
17	A	1116	1072	2.40
18	A	1044	1004	37.40
19	A	1030	990	5.86
20	A	980	942	9.41
21	A	965	928	38.30
22	A	881	846	8.22
23	A	728	700	35.80
24	A	643	618	12.51
25	A	461	444	5.43
26	A	318	306	1.34
27	A	303	291	1.30
28	A	282	271	4.61
29	A	249	240	0.24
30	A	105	101	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	3.172	-0.771	0.417
C2	1.184	-0.129	0.433
H3	2.396	-0.481	-1.231
C4	2.321	-0.483	-0.163
H5	0.183	0.256	-1.387
C6	-0.018	0.305	-0.317
H7	-0.668	1.792	1.110
H8	-1.323	2.025	-0.519
H9	0.376	2.418	-0.182
C10	-0.438	1.730	0.046
H11	1.122	-0.141	1.503
Cl12	-1.385	-0.802	0.017

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.0901	1.8451	1.0698	3.6399	3.4464	4.6688	5.3762	4.2837	4.4076	2.4038	4.5753
C2	2.0901		2.0890	1.3325	2.1127	1.4819	2.7525	3.4393	2.7420	2.4968	1.0717	2.6880
H3	1.8451	2.0890		1.0705	2.3378	2.6983	4.4758	4.5404	3.6854	3.8141	3.0354	3.9948
C4	1.0698	1.3325	1.0705		2.5724	2.4734	3.9663	4.4381	3.4929	3.5430	2.0810	3.7245
H5	3.6399	2.1127	2.3378	2.5724		1.0896	3.0527	2.4801	2.4829	2.1474	3.0651	2.3557
C6	3.4464	1.4819	2.6983	2.4734	1.0896		2.1613	2.1684	2.1541	1.5293	2.1942	1.7905
H7	4.6688	2.7525	4.4758	3.9663	3.0527	2.1613		1.7711	1.7754	1.0903	2.6644	2.9052
H8	5.3762	3.4393	4.5404	4.4381	2.4801	2.1684	1.7711		1.7761	1.0907	3.8423	2.8785
H9	4.2837	2.7420	3.6854	3.4929	2.4829	2.1541	1.7754	1.7761		1.0901	3.1545	3.6761
C10	4.4076	2.4968	3.8141	3.5430	2.1474	1.5293	1.0903	1.0907	1.0901		2.8391	2.7038
H11	2.4038	1.0717	3.0354	2.0810	3.0651	2.1942	2.6644	3.8423	3.1545	2.8391		2.9888
Cl12	4.5753	2.6880	3.9948	3.7245	2.3557	1.7905	2.9052	2.8785	3.6761	2.7038	2.9888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	120.533	H1	C4	H3	119.094
C2	C4	H3	120.373	C2	C6	H5	109.546
C2	C6	C10	112.018	C2	C6	Cl12	110.098
C4	C2	C6	122.922	C4	C2	H11	119.506
H5	C6	C10	109.009	H5	C6	Cl12	107.234
C6	C2	H11	117.568	C6	C10	H7	110.051
C6	C10	H8	110.597	C6	C10	H9	109.497
H7	C10	H8	108.587	H7	C10	H9	109.023
H8	C10	H9	109.054	C10	C6	Cl12	108.810

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

using model chemistry: HSEh1PBE/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	H	0.124
2	C	-0.080
3	H	0.114
4	C	-0.263
5	H	0.119
6	C	-0.025
7	H	0.106
8	H	0.113
9	H	0.101
10	C	-0.261
11	H	0.130
12	Cl	-0.177

	x	y	z	Total
	1.520	1.451	-0.297	2.122
CHELPG
AIM
ESP

	x	y	z
x	11.316	-0.259	-0.573
y	-0.259	8.237	0.031
z	-0.573	0.031	7.448

<r²>	172.913
(<r²>)^1/2	13.150

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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