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	hartrees
Energy at 0K	-616.716774
Energy at 298.15K	-616.723937
Nuclear repulsion energy	212.301510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3121	10.87
2	A	3179	3047	6.05
3	A	3164	3032	13.05
4	A	3161	3030	8.67
5	A	3146	3015	15.34
6	A	3118	2989	3.42
7	A	3061	2934	13.13
8	A	1731	1659	1.02
9	A	1501	1438	2.27
10	A	1494	1432	8.00
11	A	1461	1400	9.36
12	A	1415	1357	6.49
13	A	1338	1282	2.01
14	A	1315	1261	1.64
15	A	1263	1211	25.33
16	A	1201	1151	12.46
17	A	1116	1069	2.41
18	A	1044	1001	39.70
19	A	1028	985	8.22
20	A	981	940	8.11
21	A	954	915	36.27
22	A	879	842	9.95
23	A	721	691	38.03
24	A	635	608	16.78
25	A	458	439	7.40
26	A	320	307	1.35
27	A	303	291	1.43
28	A	281	269	4.68
29	A	255	245	0.38
30	A	102	98	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	3.202	-0.782	0.426
C2	1.199	-0.111	0.428
H3	2.434	-0.527	-1.239
C4	2.333	-0.491	-0.157
H5	0.156	0.252	-1.399
C6	-0.013	0.338	-0.322
H7	-0.665	1.823	1.113
H8	-1.360	2.025	-0.506
H9	0.340	2.452	-0.209
C10	-0.458	1.745	0.042
H11	1.116	-0.091	1.514
Cl12	-1.388	-0.825	0.021

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1129	1.8510	1.0858	3.6984	3.4855	4.7129	5.4374	4.3646	4.4640	2.4524	4.6082
C2	2.1129		2.1162	1.3318	2.1346	1.4939	2.7716	3.4618	2.7766	2.5173	1.0894	2.7142
H3	1.8510	2.1162		1.0875	2.4129	2.7521	4.5450	4.6311	3.7836	3.8942	3.0833	4.0354
C4	1.0858	1.3318	1.0875		2.6145	2.4935	3.9945	4.4829	3.5546	3.5818	2.1056	3.7404
H5	3.6984	2.1346	2.4129	2.6145		1.0929	3.0746	2.4981	2.5079	2.1640	3.0862	2.3576
C6	3.4855	1.4939	2.7521	2.4935	1.0929		2.1663	2.1673	2.1463	1.5203	2.1978	1.8334
H7	4.7129	2.7716	4.5450	3.9945	3.0746	2.1663		1.7741	1.7757	1.0936	2.6447	2.9548
H8	5.4374	3.4618	4.6311	4.4829	2.4981	2.1673	1.7741		1.7785	1.0927	3.8329	2.8987
H9	4.3646	2.7766	3.7836	3.5546	2.5079	2.1463	1.7757	1.7785		1.0953	3.1678	3.7119
C10	4.4640	2.5173	3.8942	3.5818	2.1640	1.5203	1.0936	1.0927	1.0953		2.8307	2.7334
H11	2.4524	1.0894	3.0833	2.1056	3.0862	2.1978	2.6447	3.8329	3.1678	2.8307		3.0067
Cl12	4.6082	2.7142	4.0354	3.7404	2.3576	1.8334	2.9548	2.8987	3.7119	2.7334	3.0067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.519	H1	C4	H3	116.794
C2	C4	H3	121.687	C2	C6	H5	110.250
C2	C6	C10	113.254	C2	C6	Cl12	108.893
C4	C2	C6	123.777	C4	C2	H11	120.502
H5	C6	C10	110.739	H5	C6	Cl12	104.484
C6	C2	H11	115.708	C6	C10	H7	110.884
C6	C10	H8	111.021	C6	C10	H9	109.209
H7	C10	H8	108.475	H7	C10	H9	108.436
H8	C10	H9	108.752	C10	C6	Cl12	108.823

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

using model chemistry: B3PW91/6-31G**

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	0.137
2	C	-0.015
3	H	0.130
4	C	-0.288
5	H	0.180
6	C	-0.277
7	H	0.151
8	H	0.154
9	H	0.147
10	C	-0.370
11	H	0.137
12	Cl	-0.086

	x	y	z	Total
	1.716	1.555	-0.295	2.334
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>	174.475
(<r²>)^1/2	13.209

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

using model chemistry: B3PW91/6-31G**

States and conformations

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