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	hartrees
Energy at 0K	-615.959505
Energy at 298.15K	-615.966847
HF Energy	-615.098185
Nuclear repulsion energy	208.762700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	3120	8.37
2	A	3207	3052	2.01
3	A	3190	3035	6.23
4	A	3179	3025	5.78
5	A	3131	2979	18.25
6	A	3118	2967	6.71
7	A	3071	2922	13.35
8	A	1698	1616	5.66
9	A	1496	1423	3.23
10	A	1482	1410	12.00
11	A	1462	1391	3.03
12	A	1363	1297	0.66
13	A	1337	1272	26.18
14	A	1319	1255	6.54
15	A	1265	1204	0.25
16	A	1198	1140	0.12
17	A	1142	1087	3.36
18	A	1047	996	4.36
19	A	1036	985	20.06
20	A	1012	963	3.72
21	A	945	899	37.47
22	A	916	871	12.91
23	A	829	789	5.04
24	A	710	675	18.12
25	A	674	641	13.18
26	A	456	434	1.38
27	A	361	343	0.38
28	A	250	238	1.47
29	A	132	126	1.85
30	A	77	73	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	3.202	-1.304	-0.415
C2	1.396	-0.419	0.219
H3	3.144	0.541	-0.470
C4	2.646	-0.394	-0.247
H5	0.277	0.863	1.509
C6	0.573	0.805	0.460
H7	-1.227	1.780	-0.242
H8	-0.439	0.748	-1.451
C9	-0.679	0.856	-0.397
H10	0.925	-1.370	0.433
H11	1.166	1.696	0.235
Cl12	-1.804	-0.473	0.011

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1088	1.8461	1.0802	4.1173	3.4821	5.3999	4.3061	4.4416	2.4312	3.6833	5.0929
C2	2.1088		2.1096	1.3337	2.1351	1.4946	3.4539	2.7423	2.5122	1.0831	2.1274	3.2076
H3	1.8461	2.1096		1.0820	3.4985	2.7463	4.5490	3.7207	3.8363	3.0646	2.3967	5.0737
C4	1.0802	1.3337	1.0820		3.2047	2.4961	4.4409	3.5028	3.5547	2.0922	2.6052	4.4580
H5	4.1173	2.1351	3.4985	3.2047		1.0915	2.4837	3.0478	2.1325	2.5618	1.7626	2.8911
C6	3.4821	1.4946	2.7463	2.4961	1.0915		2.1643	2.1637	1.5184	2.2041	1.0929	2.7365
H7	5.3999	3.4539	4.5490	4.4409	2.4837	2.1643		1.7748	1.0858	3.8745	2.4414	2.3397
H8	4.3061	2.7423	3.7207	3.5028	3.0478	2.1637	1.7748		1.0862	3.1462	2.5139	2.3437
C9	4.4416	2.5122	3.8363	3.5547	2.1325	1.5184	1.0858	1.0862		2.8668	2.1233	1.7888
H10	2.4312	1.0831	3.0646	2.0922	2.5618	2.2041	3.8745	3.1462	2.8668		3.0820	2.9037
H11	3.6833	2.1274	2.3967	2.6052	1.7626	1.0929	2.4414	2.5139	2.1233	3.0820		3.6845
Cl12	5.0929	3.2076	5.0737	4.4580	2.8911	2.7365	2.3397	2.3437	1.7888	2.9037	3.6845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.413	H1	C4	H3	117.252
C2	C4	H3	121.335	C2	C6	H5	110.323
C2	C6	C9	112.974	C2	C6	H11	109.624
C4	C2	C6	123.802	C4	C2	H10	119.570
H5	C6	C9	108.478	H5	C6	H11	107.581
C6	C2	H10	116.625	C6	C9	H7	111.334
C6	C9	H8	111.261	C6	C9	Cl12	111.409
H7	C9	H8	109.599	H7	C9	Cl12	106.375
H8	C9	Cl12	106.640	C9	C6	H11	107.686

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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

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