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	hartrees
Energy at 0K	-616.389840
Energy at 298.15K	-616.396858
Nuclear repulsion energy	210.961120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3135	12.29
2	A	3101	3057	4.72
3	A	3092	3048	15.47
4	A	3089	3045	9.44
5	A	3070	3027	14.72
6	A	3038	2995	4.44
7	A	2992	2950	13.10
8	A	1676	1652	0.87
9	A	1474	1453	2.51
10	A	1466	1446	7.91
11	A	1429	1409	8.43
12	A	1383	1363	6.53
13	A	1307	1288	2.72
14	A	1284	1266	1.72
15	A	1230	1213	22.86
16	A	1173	1156	14.18
17	A	1089	1074	2.72
18	A	1016	1001	34.00
19	A	992	978	13.17
20	A	958	945	6.07
21	A	907	894	34.10
22	A	856	844	9.66
23	A	694	684	35.78
24	A	608	600	19.15
25	A	444	438	8.77
26	A	312	308	1.35
27	A	295	291	1.70
28	A	272	268	5.27
29	A	251	247	0.52
30	A	103	101	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	3.223	-0.785	0.431
C2	1.205	-0.101	0.430
H3	2.444	-0.547	-1.247
C4	2.345	-0.496	-0.156
H5	0.161	0.256	-1.411
C6	-0.008	0.345	-0.326
H7	-0.676	1.831	1.120
H8	-1.381	2.028	-0.513
H9	0.331	2.473	-0.214
C10	-0.468	1.754	0.040
H11	1.123	-0.064	1.525
Cl12	-1.392	-0.835	0.022

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1308	1.8647	1.0943	3.7217	3.5056	4.7453	5.4764	4.4041	4.4964	2.4752	4.6335
C2	2.1308		2.1322	1.3420	2.1466	1.4974	2.7830	3.4792	2.7940	2.5278	1.0981	2.7296
H3	1.8647	2.1322		1.0962	2.4256	2.7670	4.5813	4.6685	3.8283	3.9277	3.1079	4.0505
C4	1.0943	1.3420	1.0962		2.6292	2.5053	4.0216	4.5145	3.5892	3.6077	2.1229	3.7571
H5	3.7217	2.1466	2.4256	2.6292		1.1019	3.0962	2.5145	2.5257	2.1780	3.1059	2.3783
C6	3.5056	1.4974	2.7670	2.5053	1.1019		2.1780	2.1794	2.1581	1.5263	2.2071	1.8518
H7	4.7453	2.7830	4.5813	4.0216	3.0962	2.1780		1.7887	1.7901	1.1025	2.6441	2.9712
H8	5.4764	3.4792	4.6685	4.5145	2.5145	2.1794	1.7887		1.7932	1.1015	3.8462	2.9126
H9	4.4041	2.7940	3.8283	3.5892	2.5257	2.1581	1.7901	1.7932		1.1044	3.1764	3.7378
C10	4.4964	2.5278	3.9277	3.6077	2.1780	1.5263	1.1025	1.1015	1.1044		2.8354	2.7492
H11	2.4752	1.0981	3.1079	2.1229	3.1059	2.2071	2.6441	3.8462	3.1764	2.8354		3.0296
Cl12	4.6335	2.7296	4.0505	3.7571	2.3783	1.8518	2.9712	2.9126	3.7378	2.7492	3.0296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.659	H1	C4	H3	116.698
C2	C4	H3	121.643	C2	C6	H5	110.416
C2	C6	C10	113.439	C2	C6	Cl12	108.711
C4	C2	C6	123.755	C4	C2	H11	120.587
H5	C6	C10	110.903	H5	C6	Cl12	104.369
C6	C2	H11	115.642	C6	C10	H7	110.869
C6	C10	H8	111.035	C6	C10	H9	109.193
H7	C10	H8	108.501	H7	C10	H9	108.416
H8	C10	H9	108.764	C10	C6	Cl12	108.563

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

using model chemistry: PBEPBE/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	0.162
2	C	-0.015
3	H	0.156
4	C	-0.352
5	H	0.200
6	C	-0.291
7	H	0.181
8	H	0.184
9	H	0.176
10	C	-0.471
11	H	0.155
12	Cl	-0.085

	x	y	z	Total
	1.700	1.542	-0.286	2.313
CHELPG
AIM
ESP

	x	y	z
x	10.574	-0.293	-0.533
y	-0.293	6.884	0.018
z	-0.533	0.018	6.617

<r²>	176.325
(<r²>)^1/2	13.279

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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