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	hartrees
Energy at 0K	-40.689323
Energy at 298.15K	-40.696757
Nuclear repulsion energy	91.480233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3422	3073	33.74
2	A	3373	3029	9.12
3	A	3344	3003	45.14
4	A	3336	2995	9.68
5	A	3315	2977	32.09
6	A	3301	2964	34.71
7	A	3229	2900	35.69
8	A	1863	1673	1.04
9	A	1621	1455	1.57
10	A	1616	1451	5.72
11	A	1577	1416	12.83
12	A	1550	1392	0.82
13	A	1450	1302	4.05
14	A	1418	1273	3.18
15	A	1383	1242	47.32
16	A	1293	1161	13.67
17	A	1200	1077	2.42
18	A	1142	1026	53.29
19	A	1116	1002	6.01
20	A	1066	957	61.51
21	A	1043	937	0.93
22	A	938	843	17.33
23	A	779	699	56.28
24	A	691	620	21.36
25	A	482	433	7.58
26	A	344	309	1.70
27	A	323	290	1.19
28	A	304	273	4.68
29	A	269	242	0.29
30	A	103	93	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	3.104	-0.121	0.424
C2	0.989	-0.039	0.445
H3	2.294	-0.056	-1.234
C4	2.192	-0.072	-0.156
H5	-0.121	0.027	-1.387
C6	-0.308	0.069	-0.321
H7	-1.326	1.348	1.111
H8	-2.056	1.350	-0.501
H9	-0.529	2.210	-0.217
C10	-1.113	1.324	0.043
H11	0.913	-0.067	1.524
Cl12	-1.331	-1.403	0.034

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1165	1.8466	1.0826	3.7024	3.4984	4.7181	5.4449	4.3642	4.4743	2.4524	4.6333
C2	2.1165		2.1258	1.3443	2.1436	1.5110	2.7805	3.4781	2.7929	2.5376	1.0820	2.7228
H3	1.8466	2.1258		1.0827	2.4213	2.7605	4.5361	4.6295	3.7600	3.8911	3.0839	4.0694
C4	1.0826	1.3443	1.0827		2.6221	2.5095	4.0000	4.4925	3.5517	3.5930	2.1111	3.7703
H5	3.7024	2.1436	2.4213	2.6221		1.0834	3.0727	2.5054	2.5099	2.1706	3.0907	2.3515
C6	3.4984	1.5110	2.7605	2.5095	1.0834		2.1736	2.1737	2.1543	1.5344	2.2167	1.8272
H7	4.7181	2.7805	4.5361	4.0000	3.0727	2.1736		1.7701	1.7723	1.0898	2.6809	2.9545
H8	5.4449	3.4781	4.6295	4.4925	2.5054	2.1737	1.7701		1.7751	1.0889	3.8628	2.8960
H9	4.3642	2.7929	3.7600	3.5517	2.5099	2.1543	1.7723	1.7751		1.0920	3.2084	3.7087
C10	4.4743	2.5376	3.8911	3.5930	2.1706	1.5344	1.0898	1.0889	1.0920		2.8692	2.7355
H11	2.4524	1.0820	3.0839	2.1111	3.0907	2.2167	2.6809	3.8628	3.2084	2.8692		3.0061
Cl12	4.6333	2.7228	4.0694	3.7703	2.3515	1.8272	2.9545	2.8960	3.7087	2.7355	3.0061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.029	H1	C4	H3	117.039
C2	C4	H3	121.932	C2	C6	H5	110.344
C2	C6	C10	112.868	C2	C6	Cl12	108.936
C4	C2	C6	122.911	C4	C2	H11	120.557
H5	C6	C10	110.848	H5	C6	Cl12	104.889
C6	C2	H11	116.518	C6	C10	H7	110.700
C6	C10	H8	110.768	C6	C10	H9	109.057
H7	C10	H8	108.666	H7	C10	H9	108.646
H8	C10	H9	108.958	C10	C6	Cl12	108.613

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

using model chemistry: HF/CEP-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	0.180
2	C	0.035
3	H	0.210
4	C	-0.574
5	H	0.184
6	C	-0.158
7	H	0.129
8	H	0.156
9	H	0.112
10	C	-0.322
11	H	0.272
12	Cl	-0.225

	x	y	z	Total
	1.359	2.140	-0.370	2.561
CHELPG
AIM
ESP

	x	y	z
x	10.037	0.815	-0.975
y	0.815	6.896	-0.251
z	-0.975	-0.251	6.047

<r²>	124.996
(<r²>)^1/2	11.180

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

using model chemistry: HF/CEP-31G*

States and conformations

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