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	hartrees
Energy at 0K	-616.729492
Energy at 298.15K	-616.736520
HF Energy	-616.729492
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3127	18.72
2	A	3114	3053	8.79
3	A	3103	3043	20.38
4	A	3098	3037	16.01
5	A	3077	3017	22.34
6	A	3057	2997	3.17
7	A	2999	2941	18.82
8	A	1683	1650	0.69
9	A	1495	1466	2.09
10	A	1487	1458	6.32
11	A	1449	1420	7.56
12	A	1405	1377	4.09
13	A	1327	1301	3.32
14	A	1303	1278	1.59
15	A	1245	1221	25.42
16	A	1183	1159	15.25
17	A	1094	1073	3.32
18	A	1026	1006	28.64
19	A	1002	982	14.24
20	A	970	951	6.10
21	A	912	895	33.29
22	A	858	841	10.25
23	A	692	679	34.09
24	A	594	582	25.85
25	A	440	431	13.75
26	A	317	311	1.49
27	A	298	293	2.07
28	A	274	269	6.00
29	A	253	248	0.49
30	A	98	96	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	3.216	-0.795	0.428
C2	1.208	-0.098	0.431
H3	2.432	-0.570	-1.242
C4	2.341	-0.507	-0.156
H5	0.162	0.257	-1.408
C6	-0.002	0.350	-0.327
H7	-0.669	1.834	1.114
H8	-1.369	2.033	-0.514
H9	0.338	2.472	-0.215
C10	-0.462	1.759	0.038
H11	1.129	-0.048	1.520
Cl12	-1.397	-0.836	0.024

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1259	1.8585	1.0906	3.7152	3.4981	4.7406	5.4689	4.4007	4.4942	2.4713	4.6304
C2	2.1259		2.1266	1.3400	2.1446	1.4962	2.7783	3.4746	2.7883	2.5272	1.0936	2.7373
H3	1.8585	2.1266		1.0923	2.4219	2.7587	4.5771	4.6645	3.8334	3.9291	3.0991	4.0416
C4	1.0906	1.3400	1.0923		2.6265	2.5006	4.0189	4.5106	3.5901	3.6091	2.1187	3.7560
H5	3.7152	2.1446	2.4219	2.6265		1.0968	3.0883	2.5093	2.5221	2.1760	3.0988	2.3817
C6	3.4981	1.4962	2.7587	2.5006	1.0968		2.1738	2.1764	2.1522	1.5265	2.2027	1.8635
H7	4.7406	2.7783	4.5771	4.0189	3.0883	2.1738		1.7839	1.7849	1.0984	2.6344	2.9743
H8	5.4689	3.4746	4.6645	4.5106	2.5093	2.1764	1.7839		1.7885	1.0974	3.8357	2.9185
H9	4.4007	2.7883	3.8334	3.5901	2.5221	2.1522	1.7849	1.7885		1.1008	3.1602	3.7425
C10	4.4942	2.5272	3.9291	3.6091	2.1760	1.5265	1.0984	1.0974	1.1008		2.8272	2.7579
H11	2.4713	1.0936	3.0991	2.1187	3.0988	2.2027	2.6344	3.8357	3.1602	2.8272		3.0394
Cl12	4.6304	2.7373	4.0416	3.7560	2.3817	1.8635	2.9743	2.9185	3.7425	2.7579	3.0394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.684	H1	C4	H3	116.726
C2	C4	H3	121.589	C2	C6	H5	109.976
C2	C6	C10	113.083	C2	C6	Cl12	109.120
C4	C2	C6	123.723	C4	C2	H11	120.613
H5	C6	C10	110.451	H5	C6	Cl12	104.745
C6	C2	H11	115.648	C6	C10	H7	110.695
C6	C10	H8	111.072	C6	C10	H9	109.221
H7	C10	H8	108.524	H7	C10	H9	108.461
H8	C10	H9	108.808	C10	C6	Cl12	109.119

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

using model chemistry: B97D3/6-31G*

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	0.158
2	C	-0.017
3	H	0.152
4	C	-0.343
5	H	0.191
6	C	-0.253
7	H	0.172
8	H	0.175
9	H	0.166
10	C	-0.445
11	H	0.151
12	Cl	-0.107

	x	y	z	Total
	1.781	1.583	-0.296	2.401
CHELPG
AIM
ESP

	x	y	z
x	10.584	-0.285	-0.545
y	-0.285	6.878	0.035
z	-0.545	0.035	6.576

<r²>	176.444
(<r²>)^1/2	13.283

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

using model chemistry: B97D3/6-31G*

States and conformations

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