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	hartrees
Energy at 0K	-616.418721
Energy at 298.15K	-616.425739
Nuclear repulsion energy	210.810865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3155	8.93
2	A	3088	3070	5.63
3	A	3080	3062	10.23
4	A	3072	3055	7.75
5	A	3061	3043	11.85
6	A	3023	3006	4.83
7	A	2975	2958	13.01
8	A	1664	1654	1.26
9	A	1413	1405	1.04
10	A	1406	1398	9.62
11	A	1384	1376	8.76
12	A	1336	1328	5.40
13	A	1280	1273	3.07
14	A	1254	1247	1.97
15	A	1190	1183	14.19
16	A	1152	1146	15.97
17	A	1077	1071	4.41
18	A	996	990	34.82
19	A	982	976	7.52
20	A	940	935	5.61
21	A	905	899	27.63
22	A	850	845	7.81
23	A	691	687	32.08
24	A	606	603	16.71
25	A	444	441	7.99
26	A	309	307	1.45
27	A	294	292	1.61
28	A	272	270	5.20
29	A	248	246	0.47
30	A	102	101	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	3.224	-0.784	0.440
C2	1.203	-0.098	0.429
H3	2.448	-0.533	-1.252
C4	2.347	-0.491	-0.156
H5	0.158	0.259	-1.418
C6	-0.010	0.350	-0.327
H7	-0.686	1.828	1.128
H8	-1.396	2.024	-0.511
H9	0.320	2.484	-0.212
C10	-0.477	1.753	0.042
H11	1.117	-0.069	1.529
Cl12	-1.386	-0.841	0.022

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1348	1.8791	1.1000	3.7338	3.5122	4.7520	5.4898	4.4203	4.5049	2.4772	4.6295
C2	2.1348		2.1365	1.3439	2.1513	1.4975	2.7863	3.4842	2.8027	2.5293	1.1040	2.7237
H3	1.8791	2.1365		1.1021	2.4281	2.7707	4.5887	4.6756	3.8356	3.9313	3.1179	4.0515
C4	1.1000	1.3439	1.1021		2.6359	2.5088	4.0277	4.5237	3.6003	3.6126	2.1282	3.7539
H5	3.7338	2.1513	2.4281	2.6359		1.1077	3.1073	2.5207	2.5362	2.1839	3.1164	2.3804
C6	3.5122	1.4975	2.7707	2.5088	1.1077		2.1809	2.1810	2.1623	1.5243	2.2115	1.8527
H7	4.7520	2.7863	4.5887	4.0277	3.1073	2.1809		1.7972	1.7991	1.1082	2.6475	2.9722
H8	5.4898	3.4842	4.6756	4.5237	2.5207	2.1810	1.7972		1.8017	1.1068	3.8549	2.9137
H9	4.4203	2.8027	3.8356	3.6003	2.5362	2.1623	1.7991	1.8017		1.1100	3.1912	3.7439
C10	4.5049	2.5293	3.9313	3.6126	2.1839	1.5243	1.1082	1.1068	1.1100		2.8413	2.7491
H11	2.4772	1.1040	3.1179	2.1282	3.1164	2.2115	2.6475	3.8549	3.1912	2.8413		3.0219
Cl12	4.6295	2.7237	4.0515	3.7539	2.3804	1.8527	2.9722	2.9137	3.7439	2.7491	3.0219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.425	H1	C4	H3	117.155
C2	C4	H3	121.421	C2	C6	H5	110.443
C2	C6	C10	113.647	C2	C6	Cl12	108.314
C4	C2	C6	123.912	C4	C2	H11	120.464
H5	C6	C10	111.151	H5	C6	Cl12	104.198
C6	C2	H11	115.612	C6	C10	H7	110.889
C6	C10	H8	110.982	C6	C10	H9	109.319
H7	C10	H8	108.462	H7	C10	H9	108.392
H8	C10	H9	108.731	C10	C6	Cl12	108.598

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.036
2	C	0.010
3	H	0.027
4	C	0.005
5	H	0.054
6	C	-0.170
7	H	0.047
8	H	0.047
9	H	0.047
10	C	0.015
11	H	0.005
12	Cl	-0.124

	x	y	z	Total
	1.494	1.437	-0.269	2.091
CHELPG
AIM
ESP

	x	y	z
x	10.952	-0.374	-0.543
y	-0.374	7.418	0.023
z	-0.543	0.023	6.992

<r²>	176.527
(<r²>)^1/2	13.286

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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