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	hartrees
Energy at 0K	-616.910224
Energy at 298.15K	-616.917398
Nuclear repulsion energy	212.447232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3109	9.09
2	A	3142	3038	3.46
3	A	3130	3027	9.08
4	A	3115	3013	13.18
5	A	3098	2996	15.89
6	A	3085	2983	0.08
7	A	3030	2930	13.37
8	A	1701	1644	3.36
9	A	1497	1447	2.12
10	A	1489	1440	9.42
11	A	1461	1413	8.45
12	A	1412	1366	6.29
13	A	1336	1292	1.82
14	A	1321	1278	1.50
15	A	1255	1213	20.84
16	A	1193	1154	12.32
17	A	1101	1065	2.66
18	A	1042	1007	33.92
19	A	1029	995	5.42
20	A	982	950	9.91
21	A	967	935	38.31
22	A	867	839	9.11
23	A	718	695	35.60
24	A	623	602	18.23
25	A	454	439	7.65
26	A	321	310	1.23
27	A	305	295	1.67
28	A	282	273	5.00
29	A	248	240	0.21
30	A	104	101	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	3.192	-0.784	0.426
C2	1.199	-0.106	0.425
H3	2.430	-0.529	-1.233
C4	2.328	-0.491	-0.155
H5	0.153	0.256	-1.395
C6	-0.010	0.344	-0.324
H7	-0.665	1.825	1.111
H8	-1.369	2.017	-0.499
H9	0.323	2.460	-0.213
C10	-0.464	1.748	0.043
H11	1.117	-0.084	1.507
Cl12	-1.383	-0.831	0.021

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1046	1.8434	1.0814	3.6926	3.4760	4.7064	5.4320	4.3776	4.4636	2.4419	4.5924
C2	2.1046		2.1079	1.3264	2.1309	1.4914	2.7702	3.4582	2.7852	2.5198	1.0853	2.7121
H3	1.8434	2.1079		1.0833	2.4144	2.7461	4.5404	4.6322	3.7967	3.8973	3.0708	4.0251
C4	1.0814	1.3264	1.0833		2.6133	2.4882	3.9908	4.4812	3.5683	3.5846	2.0966	3.7306
H5	3.6926	2.1309	2.4144	2.6133		1.0876	3.0681	2.4945	2.5068	2.1621	3.0773	2.3549
C6	3.4760	1.4914	2.7461	2.4882	1.0876		2.1636	2.1632	2.1445	1.5203	2.1917	1.8398
H7	4.7064	2.7702	4.5404	3.9908	3.0681	2.1636		1.7680	1.7696	1.0897	2.6414	2.9591
H8	5.4320	3.4582	4.6322	4.4812	2.4945	2.1632	1.7680		1.7720	1.0887	3.8239	2.8955
H9	4.3776	2.7852	3.7967	3.5683	2.5068	2.1445	1.7696	1.7720		1.0917	3.1720	3.7137
C10	4.4636	2.5198	3.8973	3.5846	2.1621	1.5203	1.0897	1.0887	1.0917		2.8285	2.7373
H11	2.4419	1.0853	3.0708	2.0966	3.0773	2.1917	2.6414	3.8239	3.1720	2.8285		3.0020
Cl12	4.5924	2.7121	4.0251	3.7306	2.3549	1.8398	2.9591	2.8955	3.7137	2.7373	3.0020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.535	H1	C4	H3	116.762
C2	C4	H3	121.703	C2	C6	H5	110.449
C2	C6	C10	113.571	C2	C6	Cl12	108.556
C4	C2	C6	123.904	C4	C2	H11	120.435
H5	C6	C10	110.916	H5	C6	Cl12	104.142
C6	C2	H11	115.651	C6	C10	H7	110.905
C6	C10	H8	110.937	C6	C10	H9	109.275
H7	C10	H8	108.507	H7	C10	H9	108.430
H8	C10	H9	108.724	C10	C6	Cl12	108.736

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.157
2	C	0.364
3	H	0.142
4	C	-0.548
5	H	0.143
6	C	-0.099
7	H	0.165
8	H	0.158
9	H	0.163
10	C	-0.413
11	H	0.129
12	Cl	-0.360

	x	y	z	Total
	1.595	1.500	-0.314	2.211
CHELPG
AIM
ESP

	x	y	z
x	12.256	-0.189	-0.518
y	-0.189	9.412	0.086
z	-0.518	0.086	8.260

<r²>	174.976
(<r²>)^1/2	13.228

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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