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	hartrees
Energy at 0K	-616.845670
Energy at 298.15K	-616.852819
Nuclear repulsion energy	211.154425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3135	10.36
2	A	3154	3059	5.56
3	A	3136	3042	10.62
4	A	3132	3038	11.74
5	A	3114	3020	17.02
6	A	3096	3003	1.60
7	A	3036	2944	14.14
8	A	1712	1661	1.03
9	A	1464	1420	0.96
10	A	1457	1413	8.62
11	A	1435	1392	9.12
12	A	1391	1349	3.84
13	A	1326	1286	2.84
14	A	1302	1262	1.79
15	A	1235	1198	20.68
16	A	1187	1151	15.22
17	A	1103	1070	3.38
18	A	1034	1003	33.82
19	A	1019	988	5.58
20	A	974	945	6.74
21	A	950	922	28.38
22	A	870	844	8.87
23	A	712	691	33.19
24	A	618	600	19.98
25	A	452	439	9.16
26	A	319	309	1.47
27	A	303	294	1.65
28	A	280	272	5.03
29	A	254	246	0.36
30	A	103	100	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	3.211	-0.792	0.436
C2	1.205	-0.104	0.427
H3	2.442	-0.537	-1.245
C4	2.341	-0.496	-0.156
H5	0.158	0.259	-1.409
C6	-0.007	0.349	-0.326
H7	-0.673	1.830	1.122
H8	-1.379	2.026	-0.507
H9	0.329	2.475	-0.211
C10	-0.466	1.754	0.043
H11	1.122	-0.079	1.520
Cl12	-1.391	-0.835	0.022

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1208	1.8656	1.0927	3.7189	3.4981	4.7360	5.4681	4.4045	4.4898	2.4592	4.6215
C2	2.1208		2.1242	1.3357	2.1442	1.4967	2.7837	3.4766	2.7977	2.5283	1.0961	2.7279
H3	1.8656	2.1242		1.0946	2.4248	2.7616	4.5720	4.6599	3.8216	3.9195	3.0975	4.0486
C4	1.0927	1.3357	1.0946		2.6284	2.5013	4.0158	4.5085	3.5892	3.6033	2.1136	3.7523
H5	3.7189	2.1442	2.4248	2.6284		1.0989	3.0918	2.5096	2.5249	2.1750	3.1013	2.3750
C6	3.4981	1.4967	2.7616	2.5013	1.0989		2.1752	2.1747	2.1555	1.5234	2.2051	1.8548
H7	4.7360	2.7837	4.5720	4.0158	3.0918	2.1752		1.7857	1.7879	1.1012	2.6501	2.9713
H8	5.4681	3.4766	4.6599	4.5085	2.5096	2.1747	1.7857		1.7904	1.0997	3.8461	2.9097
H9	4.4045	2.7977	3.8216	3.5892	2.5249	2.1555	1.7879	1.7904		1.1030	3.1856	3.7379
C10	4.4898	2.5283	3.9195	3.6033	2.1750	1.5234	1.1012	1.0997	1.1030		2.8394	2.7495
H11	2.4592	1.0961	3.0975	2.1136	3.1013	2.2051	2.6501	3.8461	3.1856	2.8394		3.0223
Cl12	4.6215	2.7279	4.0486	3.7523	2.3750	1.8548	2.9713	2.9097	3.7379	2.7495	3.0223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.374	H1	C4	H3	117.073
C2	C4	H3	121.554	C2	C6	H5	110.465
C2	C6	C10	113.680	C2	C6	Cl12	108.493
C4	C2	C6	123.936	C4	C2	H11	120.396
H5	C6	C10	111.046	H5	C6	Cl12	104.099
C6	C2	H11	115.656	C6	C10	H7	110.925
C6	C10	H8	110.970	C6	C10	H9	109.270
H7	C10	H8	108.457	H7	C10	H9	108.416
H8	C10	H9	108.739	C10	C6	Cl12	108.564

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

using model chemistry: B3LYP/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	0.026
2	C	0.011
3	H	0.017
4	C	0.029
5	H	0.040
6	C	-0.122
7	H	0.034
8	H	0.034
9	H	0.032
10	C	0.051
11	H	-0.005
12	Cl	-0.147

	x	y	z	Total
	1.584	1.470	-0.285	2.180
CHELPG
AIM
ESP

	x	y	z
x	10.658	-0.328	-0.605
y	-0.328	7.211	0.024
z	-0.605	0.024	6.820

<r²>	176.264
(<r²>)^1/2	13.276

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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