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	hartrees
Energy at 0K	-615.684111
Energy at 298.15K	-615.691396
HF Energy	-615.008678
Nuclear repulsion energy	213.301974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3311	3119	9.10
2	A	3224	3038	3.52
3	A	3216	3030	12.34
4	A	3212	3027	5.67
5	A	3205	3020	11.63
6	A	3156	2973	5.91
7	A	3112	2932	10.37
8	A	1731	1631	0.69
9	A	1557	1467	3.56
10	A	1549	1459	7.05
11	A	1503	1416	8.30
12	A	1467	1383	7.26
13	A	1372	1293	2.01
14	A	1348	1271	4.54
15	A	1323	1246	24.19
16	A	1239	1167	8.38
17	A	1154	1087	1.73
18	A	1085	1022	32.25
19	A	1033	973	19.32
20	A	1011	953	3.67
21	A	948	893	36.05
22	A	911	858	8.40
23	A	751	708	35.16
24	A	667	629	5.72
25	A	473	446	3.55
26	A	333	314	1.13
27	A	313	295	0.90
28	A	294	277	2.93
29	A	270	255	0.33
30	A	99	93	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	3.200	-0.778	0.418
C2	1.186	-0.128	0.433
H3	2.431	-0.496	-1.240
C4	2.330	-0.484	-0.159
H5	0.163	0.244	-1.396
C6	-0.020	0.322	-0.321
H7	-0.655	1.804	1.115
H8	-1.334	2.032	-0.507
H9	0.372	2.425	-0.195
C10	-0.441	1.734	0.046
H11	1.097	-0.131	1.518
Cl12	-1.388	-0.809	0.017

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1167	1.8492	1.0844	3.6820	3.4823	4.6919	5.4142	4.3166	4.4393	2.4598	4.6063
C2	2.1167		2.1178	1.3365	2.1275	1.4915	2.7545	3.4498	2.7525	2.5030	1.0889	2.6948
H3	1.8492	2.1178		1.0861	2.3911	2.7431	4.5125	4.5946	3.7239	3.8573	3.0854	4.0337
C4	1.0844	1.3365	1.0861		2.5992	2.4900	3.9709	4.4588	3.5070	3.5555	2.1109	3.7370
H5	3.6820	2.1275	2.3911	2.5992		1.0929	3.0665	2.4954	2.4981	2.1590	3.0824	2.3482
C6	3.4823	1.4915	2.7431	2.4900	1.0929		2.1589	2.1648	2.1434	1.5187	2.1989	1.8071
H7	4.6919	2.7545	4.5125	3.9709	3.0665	2.1589		1.7734	1.7766	1.0926	2.6415	2.9275
H8	5.4142	3.4498	4.5946	4.4588	2.4954	2.1648	1.7734		1.7789	1.0921	3.8332	2.8896
H9	4.3166	2.7525	3.7239	3.5070	2.4981	2.1434	1.7766	1.7789		1.0939	3.1614	3.6886
C10	4.4393	2.5030	3.8573	3.5555	2.1590	1.5187	1.0926	1.0921	1.0939		2.8307	2.7142
H11	2.4598	1.0889	3.0854	2.1109	3.0824	2.1989	2.6415	3.8332	3.1614	2.8307		2.9816
Cl12	4.6063	2.6948	4.0337	3.7370	2.3482	1.8071	2.9275	2.8896	3.6886	2.7142	2.9816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.591	H1	C4	H3	116.849
C2	C4	H3	121.559	C2	C6	H5	109.858
C2	C6	C10	112.506	C2	C6	Cl12	109.189
C4	C2	C6	123.308	C4	C2	H11	120.654
H5	C6	C10	110.464	H5	C6	Cl12	105.480
C6	C2	H11	116.021	C6	C10	H7	110.477
C6	C10	H8	110.979	C6	C10	H9	109.174
H7	C10	H8	108.532	H7	C10	H9	108.695
H8	C10	H9	108.937	C10	C6	Cl12	109.091

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

using model chemistry: MP2=FULL/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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All results from a given calculation for CH2CHCHClCH3 (1-Butene, 3-chloro-)

using model chemistry: MP2=FULL/6-31G*

States and conformations

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