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	hartrees
Energy at 0K	-40.704504
Energy at 298.15K	-40.711961
Nuclear repulsion energy	91.794927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3394	3066	23.91
2	A	3334	3012	9.95
3	A	3307	2987	35.31
4	A	3299	2981	6.90
5	A	3282	2965	25.12
6	A	3267	2951	25.10
7	A	3193	2885	27.27
8	A	1831	1654	1.71
9	A	1624	1467	1.40
10	A	1618	1462	6.10
11	A	1579	1426	11.76
12	A	1550	1400	2.37
13	A	1445	1305	3.70
14	A	1417	1281	3.85
15	A	1380	1247	45.54
16	A	1288	1163	11.50
17	A	1194	1079	2.74
18	A	1135	1025	46.52
19	A	1113	1006	4.98
20	A	1070	967	61.72
21	A	1048	947	1.17
22	A	933	843	16.99
23	A	777	702	55.24
24	A	687	620	21.60
25	A	484	437	7.86
26	A	343	310	1.81
27	A	324	293	1.34
28	A	302	273	4.27
29	A	269	243	0.25
30	A	106	96	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	3.088	-0.119	0.427
C2	0.991	-0.033	0.434
H3	2.288	-0.061	-1.225
C4	2.180	-0.071	-0.151
H5	-0.127	0.032	-1.386
C6	-0.308	0.072	-0.322
H7	-1.328	1.345	1.107
H8	-2.053	1.346	-0.498
H9	-0.536	2.205	-0.214
C10	-1.114	1.321	0.044
H11	0.912	-0.057	1.511
Cl12	-1.320	-1.407	0.037

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.0981	1.8366	1.0775	3.6941	3.4831	4.7015	5.4247	4.3518	4.4576	2.4313	4.6093
C2	2.0981		2.1062	1.3258	2.1377	1.5075	2.7805	3.4695	2.7853	2.5329	1.0796	2.7189
H3	1.8366	2.1062		1.0792	2.4224	2.7525	4.5270	4.6208	3.7587	3.8846	3.0625	4.0533
C4	1.0775	1.3258	1.0792		2.6189	2.4985	3.9870	4.4772	3.5434	3.5809	2.0907	3.7519
H5	3.6941	2.1377	2.4224	2.6189		1.0806	3.0636	2.4949	2.5026	2.1632	3.0791	2.3496
C6	3.4831	1.5075	2.7525	2.4985	1.0806		2.1685	2.1670	2.1472	1.5298	2.2057	1.8281
H7	4.7015	2.7805	4.5270	3.9870	3.0636	2.1685		1.7615	1.7644	1.0854	2.6735	2.9533
H8	5.4247	3.4695	4.6208	4.4772	2.4949	2.1670	1.7615		1.7667	1.0846	3.8465	2.8985
H9	4.3518	2.7853	3.7587	3.5434	2.5026	2.1472	1.7644	1.7667		1.0873	3.1918	3.7048
C10	4.4576	2.5329	3.8846	3.5809	2.1632	1.5298	1.0854	1.0846	1.0873		2.8556	2.7358
H11	2.4313	1.0796	3.0625	2.0907	3.0791	2.2057	2.6735	3.8465	3.1918	2.8556		2.9965
Cl12	4.6093	2.7189	4.0533	3.7519	2.3496	1.8281	2.9533	2.8985	3.7048	2.7358	2.9965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.284	H1	C4	H3	116.771
C2	C4	H3	121.944	C2	C6	H5	110.288
C2	C6	C10	113.007	C2	C6	Cl12	108.819
C4	C2	C6	123.610	C4	C2	H11	120.381
H5	C6	C10	110.754	H5	C6	Cl12	104.823
C6	C2	H11	115.998	C6	C10	H7	110.887
C6	C10	H8	110.813	C6	C10	H9	109.088
H7	C10	H8	108.537	H7	C10	H9	108.601
H8	C10	H9	108.863	C10	C6	Cl12	108.794

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

using model chemistry: HF/CEP-121G*

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	0.187
2	C	-0.012
3	H	0.194
4	C	-0.515
5	H	0.214
6	C	-0.100
7	H	0.173
8	H	0.191
9	H	0.170
10	C	-0.512
11	H	0.219
12	Cl	-0.209

	x	y	z	Total
	1.331	2.071	-0.395	2.494
CHELPG
AIM
ESP

	x	y	z
x	10.444	0.700	-0.808
y	0.700	7.447	-0.207
z	-0.808	-0.207	6.824

<r²>	124.444
(<r²>)^1/2	11.155

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

using model chemistry: HF/CEP-121G*

States and conformations

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