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	hartrees
Energy at 0K	-615.590560
Energy at 298.15K	-615.597952
HF Energy	-615.009515
Nuclear repulsion energy	213.596889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3363	3106	12.11
2	A	3290	3039	3.76
3	A	3274	3024	10.60
4	A	3263	3014	15.40
5	A	3250	3002	18.97
6	A	3232	2986	1.64
7	A	3168	2927	13.66
8	A	1824	1685	0.84
9	A	1588	1467	2.73
10	A	1581	1461	7.01
11	A	1544	1426	9.55
12	A	1511	1395	6.07
13	A	1415	1307	1.62
14	A	1390	1284	3.95
15	A	1358	1254	31.67
16	A	1270	1173	8.97
17	A	1180	1090	1.84
18	A	1114	1029	37.20
19	A	1079	997	11.05
20	A	1037	957	7.61
21	A	1019	941	38.94
22	A	931	860	10.67
23	A	772	713	40.92
24	A	686	633	9.14
25	A	485	448	4.69
26	A	340	314	1.33
27	A	322	297	0.96
28	A	301	278	3.09
29	A	270	250	0.23
30	A	102	94	0.18

Atom	x (Å)	y (Å)	z (Å)
H1	3.189	-0.780	0.417
C2	1.191	-0.131	0.428
H3	2.432	-0.494	-1.234
C4	2.325	-0.484	-0.158
H5	0.155	0.246	-1.390
C6	-0.021	0.322	-0.321
H7	-0.651	1.808	1.112
H8	-1.330	2.032	-0.502
H9	0.369	2.423	-0.195
C10	-0.440	1.735	0.047
H11	1.102	-0.138	1.508
Cl12	-1.388	-0.809	0.018

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1014	1.8384	1.0798	3.6772	3.4733	4.6829	5.4016	4.3113	4.4308	2.4411	4.5950
C2	2.1014		2.1057	1.3240	2.1258	1.4947	2.7606	3.4495	2.7547	2.5072	1.0832	2.6978
H3	1.8384	2.1057		1.0814	2.3990	2.7415	4.5062	4.5899	3.7203	3.8540	3.0677	4.0324
C4	1.0798	1.3240	1.0814		2.5992	2.4852	3.9646	4.4500	3.5034	3.5503	2.0946	3.7310
H5	3.6772	2.1258	2.3990	2.5992		1.0860	3.0576	2.4865	2.4923	2.1527	3.0722	2.3401
C6	3.4733	1.4947	2.7415	2.4852	1.0860		2.1582	2.1609	2.1403	1.5184	2.1945	1.8068
H7	4.6829	2.7606	4.5062	3.9646	3.0576	2.1582		1.7656	1.7685	1.0883	2.6490	2.9312
H8	5.4016	3.4495	4.5899	4.4500	2.4865	2.1609	1.7656		1.7708	1.0874	3.8293	2.8885
H9	4.3113	2.7547	3.7203	3.5034	2.4923	2.1403	1.7685	1.7708		1.0895	3.1616	3.6851
C10	4.4308	2.5072	3.8540	3.5503	2.1527	1.5184	1.0883	1.0874	1.0895		2.8317	2.7150
H11	2.4411	1.0832	3.0677	2.0946	3.0722	2.1945	2.6490	3.8293	3.1616	2.8317		2.9785
Cl12	4.5950	2.6978	4.0324	3.7310	2.3401	1.8068	2.9312	2.8885	3.6851	2.7150	2.9785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.570	H1	C4	H3	116.563
C2	C4	H3	121.867	C2	C6	H5	109.904
C2	C6	C10	112.624	C2	C6	Cl12	109.237
C4	C2	C6	123.582	C4	C2	H11	120.625
H5	C6	C10	110.392	H5	C6	Cl12	105.251
C6	C2	H11	115.779	C6	C10	H7	110.693
C6	C10	H8	110.958	C6	C10	H9	109.198
H7	C10	H8	108.484	H7	C10	H9	108.592
H8	C10	H9	108.863	C10	C6	Cl12	109.160

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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