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	hartrees
Energy at 0K	-616.399439
Energy at 298.15K	-616.406461
Nuclear repulsion energy	211.010235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3138	10.86
2	A	3100	3058	5.89
3	A	3091	3049	13.34
4	A	3089	3046	7.35
5	A	3073	3031	13.44
6	A	3037	2996	4.57
7	A	2990	2949	12.37
8	A	1672	1650	0.89
9	A	1457	1437	2.12
10	A	1449	1430	7.67
11	A	1417	1397	8.51
12	A	1368	1349	6.19
13	A	1297	1279	2.59
14	A	1275	1257	1.71
15	A	1217	1200	21.35
16	A	1166	1150	14.53
17	A	1083	1068	2.88
18	A	1008	995	35.45
19	A	991	978	10.99
20	A	952	939	6.54
21	A	909	896	32.19
22	A	853	841	9.38
23	A	694	684	34.54
24	A	607	599	19.42
25	A	444	438	8.78
26	A	312	307	1.35
27	A	295	291	1.72
28	A	272	268	5.31
29	A	250	246	0.48
30	A	102	101	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	3.221	-0.785	0.430
C2	1.205	-0.100	0.430
H3	2.440	-0.548	-1.246
C4	2.344	-0.497	-0.156
H5	0.160	0.255	-1.410
C6	-0.008	0.346	-0.325
H7	-0.674	1.832	1.118
H8	-1.380	2.028	-0.511
H9	0.329	2.473	-0.215
C10	-0.468	1.754	0.039
H11	1.124	-0.062	1.524
Cl12	-1.392	-0.836	0.022

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1290	1.8643	1.0933	3.7196	3.5038	4.7428	5.4741	4.4038	4.4951	2.4730	4.6306
C2	2.1290		2.1300	1.3415	2.1457	1.4973	2.7816	3.4779	2.7935	2.5276	1.0974	2.7295
H3	1.8643	2.1300		1.0953	2.4228	2.7644	4.5777	4.6658	3.8270	3.9255	3.1053	4.0465
C4	1.0933	1.3415	1.0953		2.6282	2.5047	4.0200	4.5134	3.5896	3.6075	2.1217	3.7553
H5	3.7196	2.1457	2.4228	2.6282		1.1013	3.0946	2.5146	2.5251	2.1779	3.1045	2.3767
C6	3.5038	1.4973	2.7644	2.5047	1.1013		2.1764	2.1783	2.1566	1.5257	2.2066	1.8522
H7	4.7428	2.7816	4.5777	4.0200	3.0946	2.1764		1.7867	1.7879	1.1012	2.6432	2.9721
H8	5.4741	3.4779	4.6658	4.5134	2.5146	2.1783	1.7867		1.7910	1.1002	3.8446	2.9128
H9	4.4038	2.7935	3.8270	3.5896	2.5251	2.1566	1.7879	1.7910		1.1031	3.1757	3.7371
C10	4.4951	2.5276	3.9255	3.6075	2.1779	1.5257	1.1012	1.1002	1.1031		2.8350	2.7499
H11	2.4730	1.0974	3.1053	2.1217	3.1045	2.2066	2.6432	3.8446	3.1757	2.8350		3.0300
Cl12	4.6306	2.7295	4.0465	3.7553	2.3767	1.8522	2.9721	2.9128	3.7371	2.7499	3.0300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.620	H1	C4	H3	116.826
C2	C4	H3	121.554	C2	C6	H5	110.395
C2	C6	C10	113.463	C2	C6	Cl12	108.690
C4	C2	C6	123.751	C4	C2	H11	120.578
H5	C6	C10	110.971	H5	C6	Cl12	104.262
C6	C2	H11	115.655	C6	C10	H7	110.853
C6	C10	H8	111.064	C6	C10	H9	109.186
H7	C10	H8	108.507	H7	C10	H9	108.407
H8	C10	H9	108.759	C10	C6	Cl12	108.609

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	H	0.123
2	C	0.010
3	H	0.116
4	C	-0.261
5	H	0.165
6	C	-0.264
7	H	0.143
8	H	0.145
9	H	0.139
10	C	-0.346
11	H	0.116
12	Cl	-0.086

	x	y	z	Total
	1.687	1.548	-0.285	2.307
CHELPG
AIM
ESP

	x	y	z
x	10.644	-0.303	-0.533
y	-0.303	6.977	0.022
z	-0.533	0.022	6.687

<r²>	176.246
(<r²>)^1/2	13.276

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

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

States and conformations

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