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	hartrees
Energy at 0K	-615.741627
Energy at 298.15K	-615.748934
HF Energy	-615.020570
Nuclear repulsion energy	213.610831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3344	3125	9.74
2	A	3251	3038	5.94
3	A	3247	3034	11.08
4	A	3238	3026	10.06
5	A	3236	3024	10.01
6	A	3182	2973	7.00
7	A	3135	2930	11.69
8	A	1737	1623	0.60
9	A	1555	1453	2.26
10	A	1547	1446	6.01
11	A	1506	1407	6.94
12	A	1462	1366	4.64
13	A	1371	1281	2.30
14	A	1347	1259	4.65
15	A	1320	1234	25.35
16	A	1236	1155	8.54
17	A	1152	1077	1.99
18	A	1083	1012	30.06
19	A	1042	974	16.44
20	A	1008	942	3.28
21	A	951	889	31.72
22	A	912	852	8.31
23	A	753	704	33.28
24	A	669	625	5.48
25	A	473	442	3.19
26	A	332	310	1.10
27	A	312	291	0.87
28	A	295	275	2.75
29	A	271	253	0.35
30	A	100	94	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	3.195	-0.776	0.415
C2	1.186	-0.128	0.433
H3	2.422	-0.500	-1.237
C4	2.328	-0.486	-0.160
H5	0.163	0.243	-1.389
C6	-0.021	0.320	-0.319
H7	-0.651	1.804	1.108
H8	-1.327	2.030	-0.507
H9	0.373	2.418	-0.196
C10	-0.438	1.733	0.044
H11	1.101	-0.126	1.514
Cl12	-1.388	-0.807	0.018

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1109	1.8438	1.0795	3.6718	3.4758	4.6821	5.4009	4.3054	4.4308	2.4522	4.6001
C2	2.1109		2.1109	1.3356	2.1221	1.4910	2.7495	3.4431	2.7455	2.5005	1.0842	2.6944
H3	1.8438	2.1109		1.0812	2.3832	2.7361	4.5002	4.5819	3.7145	3.8487	3.0743	4.0237
C4	1.0795	1.3356	1.0812		2.5940	2.4886	3.9652	4.4509	3.5008	3.5522	2.1060	3.7342
H5	3.6718	2.1221	2.3832	2.5940		1.0885	3.0553	2.4885	2.4890	2.1530	3.0729	2.3433
C6	3.4758	1.4910	2.7361	2.4886	1.0885		2.1530	2.1600	2.1381	1.5174	2.1950	1.8038
H7	4.6821	2.7495	4.5002	3.9652	3.0553	2.1530		1.7658	1.7684	1.0875	2.6374	2.9243
H8	5.4009	3.4431	4.5819	4.4509	2.4885	2.1600	1.7658		1.7710	1.0870	3.8246	2.8866
H9	4.3054	2.7455	3.7145	3.5008	2.4890	2.1381	1.7684	1.7710		1.0887	3.1503	3.6811
C10	4.4308	2.5005	3.8487	3.5522	2.1530	1.5174	1.0875	1.0870	1.0887		2.8259	2.7124
H11	2.4522	1.0842	3.0743	2.1060	3.0729	2.1950	2.6374	3.8246	3.1503	2.8259		2.9833
Cl12	4.6001	2.6944	4.0237	3.7342	2.3433	1.8038	2.9243	2.8866	3.6811	2.7124	2.9833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.495	H1	C4	H3	117.152
C2	C4	H3	121.353	C2	C6	H5	109.724
C2	C6	C10	112.435	C2	C6	Cl12	109.361
C4	C2	C6	123.295	C4	C2	H11	120.641
H5	C6	C10	110.332	H5	C6	Cl12	105.547
C6	C2	H11	116.046	C6	C10	H7	110.390
C6	C10	H8	110.987	C6	C10	H9	109.145
H7	C10	H8	108.591	H7	C10	H9	108.704
H8	C10	H9	108.980	C10	C6	Cl12	109.203

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-)