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	hartrees
Energy at 0K	-613.882098
Energy at 298.15K	-613.889298
Nuclear repulsion energy	210.975431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3116	11.42
2	A	3175	3054	4.70
3	A	3156	3036	7.01
4	A	3148	3028	11.39
5	A	3132	3013	11.83
6	A	3120	3002	0.96
7	A	3060	2943	10.38
8	A	1713	1647	1.41
9	A	1558	1499	4.80
10	A	1552	1493	8.41
11	A	1509	1452	7.56
12	A	1462	1406	10.78
13	A	1364	1312	1.21
14	A	1360	1308	0.60
15	A	1280	1231	22.46
16	A	1211	1165	15.99
17	A	1114	1072	9.52
18	A	1067	1027	17.23
19	A	1043	1004	13.39
20	A	1008	970	15.50
21	A	984	947	49.85
22	A	870	837	11.14
23	A	721	694	38.57
24	A	620	597	22.30
25	A	452	435	10.73
26	A	329	317	1.20
27	A	307	295	1.44
28	A	289	278	5.15
29	A	257	248	0.23
30	A	99	95	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	3.203	-0.812	0.436
C2	1.205	-0.121	0.425
H3	2.453	-0.543	-1.230
C4	2.341	-0.509	-0.150
H5	0.165	0.260	-1.416
C6	0.002	0.344	-0.340
H7	-0.640	1.811	1.123
H8	-1.345	2.044	-0.493
H9	0.363	2.465	-0.197
C10	-0.440	1.760	0.049
H11	1.102	-0.100	1.507
Cl12	-1.409	-0.821	0.022

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1134	1.8467	1.0847	3.7156	3.4901	4.7026	5.4499	4.3817	4.4753	2.4632	4.6304
C2	2.1134		2.1154	1.3314	2.1489	1.4999	2.7611	3.4691	2.7896	2.5267	1.0872	2.7368
H3	1.8467	2.1154		1.0864	2.4318	2.7540	4.5436	4.6542	3.8053	3.9122	3.0847	4.0694
C4	1.0847	1.3314	1.0864		2.6328	2.4973	3.9866	4.4976	3.5724	3.5948	2.1097	3.7674
H5	3.7156	2.1489	2.4318	2.6328		1.0912	3.0826	2.5131	2.5273	2.1823	3.0909	2.3901
C6	3.4901	1.4999	2.7540	2.4973	1.0912		2.1695	2.1746	2.1561	1.5335	2.1955	1.8656
H7	4.7026	2.7611	4.5436	3.9866	3.0826	2.1695		1.7790	1.7821	1.0939	2.6143	2.9559
H8	5.4499	3.4691	4.6542	4.4976	2.5131	2.1746	1.7790		1.7842	1.0932	3.8194	2.9117
H9	4.3817	2.7896	3.8053	3.5724	2.5273	2.1561	1.7821	1.7842		1.0962	3.1672	3.7399
C10	4.4753	2.5267	3.9122	3.5948	2.1823	1.5335	1.0939	1.0932	1.0962		2.8219	2.7575
H11	2.4632	1.0872	3.0847	2.1097	3.0909	2.1955	2.6143	3.8194	3.1672	2.8219		3.0055
Cl12	4.6304	2.7368	4.0694	3.7674	2.3901	1.8656	2.9559	2.9117	3.7399	2.7575	3.0055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.696	H1	C4	H3	116.553
C2	C4	H3	121.751	C2	C6	H5	111.074
C2	C6	C10	112.798	C2	C6	Cl12	108.330
C4	C2	C6	123.670	C4	C2	H11	121.120
H5	C6	C10	111.373	H5	C6	Cl12	104.817
C6	C2	H11	115.196	C6	C10	H7	110.201
C6	C10	H8	110.643	C6	C10	H9	109.018
H7	C10	H8	108.863	H7	C10	H9	108.923
H8	C10	H9	109.163	C10	C6	Cl12	108.040

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

using model chemistry: B3LYP/3-21G*

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	0.198
2	C	-0.122
3	H	0.190
4	C	-0.363
5	H	0.245
6	C	-0.373
7	H	0.212
8	H	0.216
9	H	0.208
10	C	-0.536
11	H	0.205
12	Cl	-0.079

	x	y	z	Total
	1.858	1.600	-0.311	2.471
CHELPG
AIM
ESP

	x	y	z
x	9.866	-0.217	-0.631
y	-0.217	6.170	-0.017
z	-0.631	-0.017	6.073

<r²>	176.595
(<r²>)^1/2	13.289

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

using model chemistry: B3LYP/3-21G*

States and conformations

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