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	hartrees
Energy at 0K	-41.009542
Energy at 298.15K	-41.016766
HF Energy	-40.612301
Nuclear repulsion energy	88.484983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3118	30.47
2	A	3144	3068	17.88
3	A	3119	3044	6.29
4	A	3081	3007	16.66
5	A	3050	2977	38.69
6	A	3038	2965	7.89
7	A	2969	2898	26.76
8	A	1638	1598	4.91
9	A	1495	1459	7.30
10	A	1492	1456	7.81
11	A	1473	1437	3.03
12	A	1394	1360	5.90
13	A	1368	1335	42.03
14	A	1326	1294	0.58
15	A	1263	1233	0.17
16	A	1186	1157	0.06
17	A	1141	1114	1.56
18	A	1047	1022	3.32
19	A	1013	989	13.65
20	A	988	964	25.40
21	A	913	891	13.95
22	A	858	837	48.52
23	A	822	802	2.21
24	A	650	634	11.96
25	A	626	611	24.10
26	A	439	429	1.63
27	A	346	337	0.44
28	A	242	236	2.33
29	A	120	117	2.35
30	A	77	75	0.18

Atom	x (Å)	y (Å)	z (Å)
H1	3.323	-1.303	-0.443
C2	1.454	-0.452	0.204
H3	3.255	0.562	-0.416
C4	2.748	-0.395	-0.247
H5	0.282	0.802	1.546
C6	0.603	0.791	0.490
H7	-1.192	1.841	-0.269
H8	-0.400	0.743	-1.475
C9	-0.652	0.897	-0.418
H10	0.976	-1.424	0.370
H11	1.216	1.697	0.310
Cl12	-1.905	-0.469	0.012

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1528	1.8662	1.0928	4.1989	3.5569	5.5044	4.3717	4.5432	2.4862	3.7423	5.3131
C2	2.1528		2.1570	1.3707	2.1786	1.5332	3.5331	2.7724	2.5774	1.0963	2.1641	3.3644
H3	1.8662	2.1570		1.0958	3.5695	2.8111	4.6293	3.8097	3.9210	3.1229	2.4439	5.2786
C4	1.0928	1.3707	1.0958		3.2746	2.5586	4.5298	3.5654	3.6408	2.1394	2.6515	4.6599
H5	4.1989	2.1786	3.5695	3.2746		1.1045	2.5591	3.0986	2.1776	2.6117	1.7889	2.9585
C6	3.5569	1.5332	2.8111	2.5586	1.1045		2.2136	2.2069	1.5527	2.2499	1.1076	2.8470
H7	5.5044	3.5331	4.6293	4.5298	2.5591	2.2136		1.8137	1.0976	3.9713	2.4804	2.4337
H8	4.3717	2.7724	3.8097	3.5654	3.0986	2.2069	1.8137		1.0977	3.1615	2.5902	2.4378
C9	4.5432	2.5774	3.9210	3.6408	2.1776	1.5527	1.0976	1.0977		2.9431	2.1580	1.9028
H10	2.4862	1.0963	3.1229	2.1394	2.6117	2.2499	3.9713	3.1615	2.9431		3.1306	3.0562
H11	3.7423	2.1641	2.4439	2.6515	1.7889	1.1076	2.4804	2.5902	2.1580	3.1306		3.8097
Cl12	5.3131	3.3644	5.2786	4.6599	2.9585	2.8470	2.4337	2.4378	1.9028	3.0562	3.8097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.412	H1	C4	H3	117.006
C2	C4	H3	121.579	C2	C6	H5	110.307
C2	C6	C9	113.280	C2	C6	H11	109.002
C4	C2	C6	123.452	C4	C2	H10	119.865
H5	C6	C9	108.906	H5	C6	H11	107.927
C6	C2	H10	116.681	C6	C9	H7	112.137
C6	C9	H8	111.599	C6	C9	Cl12	110.548
H7	C9	H8	111.415	H7	C9	Cl12	105.234
H8	C9	Cl12	105.513	C9	C6	H11	107.241

All results from a given calculation for CH₂CHCH₂CH₂Cl (1-Butene, 4-chloro-)

using model chemistry: MP2/CEP-121G

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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All results from a given calculation for CH2CHCH2CH2Cl (1-Butene, 4-chloro-)

using model chemistry: MP2/CEP-121G

States and conformations

All results from a given calculation for CH₂CHCH₂CH₂Cl (1-Butene, 4-chloro-)