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	hartrees
Energy at 0K	-616.392579
Energy at 298.15K	-616.399713
Nuclear repulsion energy	210.999770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3156	2.53
2	A'	3121	3070	0.50
3	A'	3073	3023	19.80
4	A'	2993	2944	18.92
5	A'	2972	2923	13.59
6	A'	1673	1646	42.97
7	A'	1492	1467	5.06
8	A'	1453	1429	7.86
9	A'	1401	1378	3.14
10	A'	1381	1358	3.27
11	A'	1340	1318	5.73
12	A'	1121	1103	67.44
13	A'	1057	1039	3.14
14	A'	1007	990	3.55
15	A'	855	841	11.05
16	A'	663	652	32.80
17	A'	417	410	2.19
18	A'	353	347	3.14
19	A'	247	243	0.34
20	A"	3069	3018	24.64
21	A"	3002	2952	7.06
22	A"	1480	1455	7.97
23	A"	1262	1241	0.20
24	A"	1087	1069	0.98
25	A"	844	830	47.22
26	A"	789	776	1.84
27	A"	681	670	0.03
28	A"	430	423	5.61
29	A"	260	256	0.01
30	A"	101	99	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	2.137	-1.096	0.000
H2	2.498	-2.138	0.000
H3	2.548	-0.597	0.893
H4	2.548	-0.597	-0.893
C5	0.605	-1.071	0.000
H6	0.215	-1.619	-0.880
H7	0.215	-1.619	0.880
C8	0.639	1.487	0.000
H9	1.732	1.516	0.000
C10	0.000	0.308	0.000
Cl11	-1.773	0.285	0.000
H12	0.103	2.438	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.1024	1.1032	1.1032	1.5318	2.1768	2.1768	2.9860	2.6432	2.5572	4.1468	4.0777
H2	1.1024		1.7823	1.7823	2.1724	2.5003	2.5003	4.0735	3.7331	3.4962	4.9104	5.1647
H3	1.1032	1.7823		1.7866	2.1905	3.1033	2.5471	2.9637	2.4343	2.8478	4.4998	3.9981
H4	1.1032	1.7823	1.7866		2.1905	2.5471	3.1033	2.9637	2.4343	2.8478	4.4998	3.9981
C5	1.5318	2.1724	2.1905	2.1905		1.1071	1.1071	2.5580	2.8214	1.5066	2.7380	3.5450
H6	2.1768	2.5003	3.1033	2.5471	1.1071		1.7591	3.2554	3.5914	2.1296	2.8904	4.1528
H7	2.1768	2.5003	2.5471	3.1033	1.1071	1.7591		3.2554	3.5914	2.1296	2.8904	4.1528
C8	2.9860	4.0735	2.9637	2.9637	2.5580	3.2554	3.2554		1.0933	1.3401	2.6943	1.0918
H9	2.6432	3.7331	2.4343	2.4343	2.8214	3.5914	3.5914	1.0933		2.1108	3.7143	1.8716
C10	2.5572	3.4962	2.8478	2.8478	1.5066	2.1296	2.1296	1.3401	2.1108		1.7732	2.1321
Cl11	4.1468	4.9104	4.4998	4.4998	2.7380	2.8904	2.8904	2.6943	3.7143	1.7732		2.8555
H12	4.0777	5.1647	3.9981	3.9981	3.5450	4.1528	4.1528	1.0918	1.8716	2.1321	2.8555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.117	C1	C5	H7	110.117
C1	C5	C10	114.625	H2	C1	H3	107.823
H2	C1	H4	107.823	H2	C1	C5	110.050
H3	C1	H4	108.136	H3	C1	C5	111.432
H4	C1	C5	111.432	C5	C10	C8	127.854
C5	C10	Cl11	112.939	H6	C5	H7	105.211
H6	C5	C10	108.161	H7	C5	C10	108.161
C8	C10	Cl11	119.207	H9	C8	C10	119.983
H9	C8	H12	117.856	C10	C8	H12	122.161

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

using model chemistry: PBEPBEultrafine/6-31G*

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	C	-0.500
2	H	0.170
3	H	0.172
4	H	0.172
5	C	-0.322
6	H	0.184
7	H	0.184
8	C	-0.360
9	H	0.166
10	C	-0.006
11	Cl	-0.030
12	H	0.173

	x	y	z	Total
	1.822	-0.491	0.000	1.886
CHELPG
AIM
ESP

	x	y	z
x	9.853	0.271	0.000
y	0.271	8.696	0.000
z	0.000	0.000	4.944

<r²>	182.600
(<r²>)^1/2	13.513

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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