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	hartrees
Energy at 0K	-613.767079
Energy at 298.15K	-613.774278
Nuclear repulsion energy	208.695813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3156	0.62
2	A'	3183	3071	1.27
3	A'	3128	3018	18.32
4	A'	3060	2953	17.06
5	A'	3055	2948	4.18
6	A'	1734	1673	39.09
7	A'	1571	1516	5.63
8	A'	1535	1481	14.57
9	A'	1480	1428	3.31
10	A'	1460	1409	9.97
11	A'	1391	1342	3.96
12	A'	1161	1120	82.10
13	A'	1104	1066	1.90
14	A'	1007	972	0.48
15	A'	858	828	9.95
16	A'	633	611	40.84
17	A'	411	397	6.05
18	A'	343	331	4.24
19	A'	240	232	0.83
20	A"	3129	3019	24.46
21	A"	3081	2973	2.39
22	A"	1566	1511	8.99
23	A"	1337	1290	0.01
24	A"	1153	1112	0.91
25	A"	949	915	61.82
26	A"	834	804	1.80
27	A"	705	680	0.50
28	A"	426	412	8.02
29	A"	253	244	0.06
30	A"	95	91	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	2.309	-0.749	0.000
H2	2.818	-1.718	0.000
H3	2.624	-0.195	0.890
H4	2.624	-0.195	-0.890
C5	0.781	-0.966	0.000
H6	0.486	-1.550	-0.881
H7	0.486	-1.550	0.881
C8	0.411	1.574	0.000
H9	1.472	1.799	0.000
C10	0.000	0.317	0.000
Cl11	-1.838	-0.003	0.000
H12	-0.279	2.407	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0945	1.0948	1.0948	1.5432	2.1779	2.1779	2.9992	2.6817	2.5433	4.2134	4.0809
H2	1.0945		1.7746	1.7746	2.1715	2.4993	2.4993	4.0775	3.7655	3.4762	4.9617	5.1577
H3	1.0948	1.7746		1.7806	2.1868	3.0895	2.5316	2.9691	2.4688	2.8178	4.5536	3.9982
H4	1.0948	1.7746	1.7806		2.1868	2.5316	3.0895	2.9691	2.4688	2.8178	4.5536	3.9982
C5	1.5432	2.1715	2.1868	2.1868		1.0975	1.0975	2.5661	2.8496	1.5020	2.7902	3.5350
H6	2.1779	2.4993	3.0895	2.5316	1.0975		1.7614	3.2462	3.6005	2.1207	2.9266	4.1249
H7	2.1779	2.4993	2.5316	3.0895	1.0975	1.7614		3.2462	3.6005	2.1207	2.9266	4.1249
C8	2.9992	4.0775	2.9691	2.9691	2.5661	3.2462	3.2462		1.0843	1.3221	2.7468	1.0817
H9	2.6817	3.7655	2.4688	2.4688	2.8496	3.6005	3.6005	1.0843		2.0886	3.7686	1.8532
C10	2.5433	3.4762	2.8178	2.8178	1.5020	2.1207	2.1207	1.3221	2.0886		1.8655	2.1080
Cl11	4.2134	4.9617	4.5536	4.5536	2.7902	2.9266	2.9266	2.7468	3.7686	1.8655		2.8704
H12	4.0809	5.1577	3.9982	3.9982	3.5350	4.1249	4.1249	1.0817	1.8532	2.1080	2.8704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.977	C1	C5	H7	109.977
C1	C5	C10	113.264	H2	C1	H3	108.305
H2	C1	H4	108.305	H2	C1	C5	109.652
H3	C1	H4	108.825	H3	C1	C5	110.840
H4	C1	C5	110.840	C5	C10	C8	130.529
C5	C10	Cl11	111.450	H6	C5	H7	106.729
H6	C5	C10	108.331	H7	C5	C10	108.331
C8	C10	Cl11	118.020	H9	C8	C10	120.120
H9	C8	H12	117.640	C10	C8	H12	122.240

All results from a given calculation for CH₂CClCH₂CH₃ (1-Butene, 2-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	ESP
1	C	-0.563	-0.295
2	H	0.203	0.089
3	H	0.201	0.091
4	H	0.201	0.091
5	C	-0.414	0.073
6	H	0.231	0.049
7	H	0.231	0.049
8	C	-0.359	-0.413
9	H	0.210	0.187
10	C	-0.169	0.063
11	Cl	0.008	-0.189
12	H	0.220	0.205

	x	y	z	Total
	2.567	0.015	0.000	2.567
CHELPG
AIM
ESP	2.631	0.040	0.000	2.632

	x	y	z
x	9.257	0.559	0.000
y	0.559	7.929	0.000
z	0.000	0.000	4.095

<r²>	186.872
(<r²>)^1/2	13.670

All results from a given calculation for CH2CClCH2CH3 (1-Butene, 2-chloro-)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CH₂CClCH₂CH₃ (1-Butene, 2-chloro-)