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	hartrees
Energy at 0K	-614.792678
Energy at 298.15K	-614.799740
HF Energy	-614.792678
Nuclear repulsion energy	213.556007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3134	4.67
2	A	3090	3043	2.79
3	A	3088	3042	5.50
4	A	3081	3035	6.36
5	A	3073	3027	7.46
6	A	3021	2976	4.14
7	A	2984	2940	9.32
8	A	1690	1665	3.16
9	A	1423	1402	4.29
10	A	1418	1397	15.06
11	A	1390	1369	15.06
12	A	1345	1325	19.42
13	A	1278	1259	2.31
14	A	1250	1231	2.62
15	A	1206	1188	17.58
16	A	1172	1154	11.03
17	A	1100	1084	3.56
18	A	1002	987	40.84
19	A	976	962	11.94
20	A	941	927	6.95
21	A	907	893	47.65
22	A	867	854	6.85
23	A	706	696	41.17
24	A	629	619	9.29
25	A	455	449	5.73
26	A	311	306	1.38
27	A	296	292	1.47
28	A	274	270	4.62
29	A	254	250	0.77
30	A	104	102	0.19

Atom	x (Å)	y (Å)	z (Å)
H1	3.164	-0.782	0.417
C2	1.171	-0.130	0.439
H3	2.382	-0.487	-1.233
C4	2.313	-0.490	-0.163
H5	0.199	0.249	-1.397
C6	-0.015	0.300	-0.318
H7	-0.658	1.781	1.117
H8	-1.309	2.026	-0.530
H9	0.407	2.409	-0.180
C10	-0.421	1.723	0.045
H11	1.108	-0.139	1.510
Cl12	-1.387	-0.792	0.017

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.0976	1.8499	1.0710	3.6255	3.4382	4.6552	5.3658	4.2600	4.3896	2.4162	4.5683
C2	2.0976		2.0951	1.3402	2.1110	1.4712	2.7306	3.4256	2.7226	2.4740	1.0736	2.6754
H3	1.8499	2.0951		1.0722	2.3091	2.6837	4.4621	4.5201	3.6609	3.7912	3.0449	3.9819
C4	1.0710	1.3402	1.0722		2.5562	2.4632	3.9526	4.4251	3.4700	3.5233	2.0918	3.7159
H5	3.6255	2.1110	2.3091	2.5562		1.1007	3.0664	2.4867	2.4882	2.1528	3.0706	2.3661
C6	3.4382	1.4712	2.6837	2.4632	1.1007		2.1607	2.1676	2.1556	1.5234	2.1906	1.7850
H7	4.6552	2.7306	4.4621	3.9526	3.0664	2.1607		1.7881	1.7913	1.0998	2.6384	2.8925
H8	5.3658	3.4256	4.5201	4.4251	2.4867	2.1676	1.7881		1.7920	1.1001	3.8332	2.8725
H9	4.2600	2.7226	3.6609	3.4700	2.4882	2.1556	1.7913	1.7920		1.0986	3.1375	3.6750
C10	4.3896	2.4740	3.7912	3.5233	2.1528	1.5234	1.0998	1.1001	1.0986		2.8201	2.6942
H11	2.4162	1.0736	3.0449	2.0918	3.0706	2.1906	2.6384	3.8332	3.1375	2.8201		2.9798
Cl12	4.5683	2.6754	3.9819	3.7159	2.3661	1.7850	2.8925	2.8725	3.6750	2.6942	2.9798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	120.499	H1	C4	H3	119.342
C2	C4	H3	120.159	C2	C6	H5	109.483
C2	C6	C10	111.395	C2	C6	Cl12	110.122
C4	C2	C6	122.294	C4	C2	H11	119.733
H5	C6	C10	109.184	H5	C6	Cl12	107.790
C6	C2	H11	117.970	C6	C10	H7	109.857
C6	C10	H8	110.380	C6	C10	H9	109.532
H7	C10	H8	108.740	H7	C10	H9	109.134
H8	C10	H9	109.174	C10	C6	Cl12	108.788

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

using model chemistry: SVWN/6-31+G**

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	0.172
2	C	-0.026
3	H	0.161
4	C	-0.409
5	H	0.218
6	C	-0.209
7	H	0.207
8	H	0.206
9	H	0.201
10	C	-0.641
11	H	0.174
12	Cl	-0.054

	x	y	z	Total
	1.546	1.504	-0.319	2.180
CHELPG
AIM
ESP

	x	y	z
x	11.920	-0.229	-0.541
y	-0.229	8.810	0.079
z	-0.541	0.079	7.996

<r²>	172.883
(<r²>)^1/2	13.148

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

using model chemistry: SVWN/6-31+G**

States and conformations

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