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	hartrees
Energy at 0K	-41.361721
Energy at 298.15K	-41.369049
HF Energy	-40.701421
Nuclear repulsion energy	90.249517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3119	16.97
2	A	3201	3050	4.07
3	A	3194	3044	13.44
4	A	3169	3019	9.79
5	A	3131	2984	21.31
6	A	3114	2967	18.02
7	A	3065	2921	19.88
8	A	1683	1603	4.49
9	A	1521	1449	2.16
10	A	1512	1441	14.36
11	A	1473	1403	4.04
12	A	1386	1320	1.36
13	A	1367	1302	42.62
14	A	1320	1258	1.97
15	A	1276	1215	0.16
16	A	1206	1149	0.02
17	A	1150	1096	2.70
18	A	1056	1006	2.99
19	A	1019	971	16.71
20	A	1008	960	20.81
21	A	918	875	13.97
22	A	874	833	48.51
23	A	835	795	3.94
24	A	709	675	21.23
25	A	661	630	14.51
26	A	455	434	1.47
27	A	365	348	0.41
28	A	254	242	1.87
29	A	134	128	2.15
30	A	78	75	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	3.015	-1.119	-0.424
C2	1.114	-0.430	0.238
H3	2.760	0.718	-0.482
C4	2.362	-0.268	-0.250
H5	-0.151	0.731	1.538
C6	0.165	0.719	0.487
H7	-1.715	1.545	-0.252
H8	-0.813	0.574	-1.454
C9	-1.085	0.664	-0.400
H10	0.751	-1.431	0.466
H11	0.676	1.668	0.277
Cl12	-2.107	-0.775	0.004

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1277	1.8564	1.0866	4.1592	3.5118	5.4314	4.3114	4.4714	2.4530	3.7055	5.1516
C2	2.1277		2.1315	1.3498	2.1540	1.5106	3.4844	2.7541	2.5375	1.0897	2.1431	3.2480
H3	1.8564	2.1315		1.0887	3.5434	2.7701	4.5559	3.7059	3.8461	3.0912	2.4121	5.1136
C4	1.0866	1.3498	1.0887		3.2428	2.5194	4.4621	3.4993	3.5745	2.1126	2.6211	4.5051
H5	4.1592	2.1540	3.5434	3.2428		1.0973	2.5121	3.0688	2.1521	2.5761	1.7758	2.9056
C6	3.5118	1.5106	2.7701	2.5194	1.0973		2.1821	2.1790	1.5337	2.2281	1.0988	2.7610
H7	5.4314	3.4844	4.5559	4.4621	2.5121	2.1821		1.7893	1.0931	3.9306	2.4520	2.3662
H8	4.3114	2.7541	3.7059	3.4993	3.0688	2.1790	1.7893		1.0928	3.1865	2.5328	2.3703
C9	4.4714	2.5375	3.8461	3.5745	2.1521	1.5337	1.0931	1.0928		2.9168	2.1378	1.8098
H10	2.4530	1.0897	3.0912	2.1126	2.5761	2.2281	3.9306	3.1865	2.9168		3.1057	2.9682
H11	3.7055	2.1431	2.4121	2.6211	1.7758	1.0988	2.4520	2.5328	2.1378	3.1057		3.7131
Cl12	5.1516	3.2480	5.1136	4.5051	2.9056	2.7610	2.3662	2.3703	1.8098	2.9682	3.7131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.313	H1	C4	H3	117.172
C2	C4	H3	121.515	C2	C6	H5	110.358
C2	C6	C9	112.918	C2	C6	H11	109.418
C4	C2	C6	123.377	C4	C2	H10	119.614
H5	C6	C9	108.624	H5	C6	H11	107.918
C6	C2	H10	117.008	C6	C9	H7	111.241
C6	C9	H8	111.005	C6	C9	Cl12	111.068
H7	C9	H8	109.885	H7	C9	Cl12	106.576
H8	C9	Cl12	106.882	C9	C6	H11	107.445

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-)