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	hartrees
Energy at 0K	-616.709387
Energy at 298.15K	-616.716657
Nuclear repulsion energy	212.175939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	3145	2.38
2	A'	3199	3061	0.51
3	A'	3146	3010	21.58
4	A'	3066	2933	19.68
5	A'	3051	2919	13.78
6	A'	1731	1656	42.53
7	A'	1535	1468	4.95
8	A'	1499	1434	7.33
9	A'	1445	1382	3.46
10	A'	1427	1365	3.06
11	A'	1389	1329	7.84
12	A'	1158	1108	66.41
13	A'	1088	1041	2.25
14	A'	1033	989	3.35
15	A'	880	842	10.46
16	A'	685	655	32.75
17	A'	428	410	1.85
18	A'	361	345	3.07
19	A'	252	241	0.33
20	A"	3144	3008	26.87
21	A"	3084	2950	6.96
22	A"	1523	1457	8.23
23	A"	1304	1247	0.24
24	A"	1122	1073	0.90
25	A"	899	860	50.32
26	A"	812	777	1.36
27	A"	705	675	0.04
28	A"	445	426	6.01
29	A"	266	255	0.01
30	A"	103	98	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	2.124	-1.100	0.000
H2	2.477	-2.136	0.000
H3	2.536	-0.607	0.887
H4	2.536	-0.607	-0.887
C5	0.599	-1.068	0.000
H6	0.211	-1.609	-0.874
H7	0.211	-1.609	0.874
C8	0.637	1.477	0.000
H9	1.721	1.506	0.000
C10	0.000	0.309	0.000
Cl11	-1.762	0.290	0.000
H12	0.105	2.422	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0947	1.0954	1.0954	1.5255	2.1641	2.1641	2.9751	2.6370	2.5487	4.1273	4.0593
H2	1.0947		1.7693	1.7693	2.1601	2.4848	2.4848	4.0545	3.7200	3.4800	4.8840	5.1380
H3	1.0954	1.7693		1.7747	2.1797	3.0840	2.5316	2.9554	2.4321	2.8381	4.4791	3.9832
H4	1.0954	1.7693	1.7747		2.1797	2.5316	3.0840	2.9554	2.4321	2.8381	4.4791	3.9832
C5	1.5255	2.1601	2.1797	2.1797		1.0986	1.0986	2.5452	2.8086	1.5014	2.7239	3.5249
H6	2.1641	2.4848	3.0840	2.5316	1.0986		1.7481	3.2353	3.5709	2.1180	2.8747	4.1261
H7	2.1641	2.4848	2.5316	3.0840	1.0986	1.7481		3.2353	3.5709	2.1180	2.8747	4.1261
C8	2.9751	4.0545	2.9554	2.9554	2.5452	3.2353	3.2353		1.0853	1.3303	2.6761	1.0843
H9	2.6370	3.7200	2.4321	2.4321	2.8086	3.5709	3.5709	1.0853		2.0971	3.6897	1.8574
C10	2.5487	3.4800	2.8381	2.8381	1.5014	2.1180	2.1180	1.3303	2.0971		1.7622	2.1160
Cl11	4.1273	4.8840	4.4791	4.4791	2.7239	2.8747	2.8747	2.6761	3.6897	1.7622		2.8341
H12	4.0593	5.1380	3.9832	3.9832	3.5249	4.1261	4.1261	1.0843	1.8574	2.1160	2.8341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.051	C1	C5	H7	110.051
C1	C5	C10	114.697	H2	C1	H3	107.777
H2	C1	H4	107.777	H2	C1	C5	109.960
H3	C1	H4	108.210	H3	C1	C5	111.484
H4	C1	C5	111.484	C5	C10	C8	127.901
C5	C10	Cl11	112.911	H6	C5	H7	105.416
H6	C5	C10	108.095	H7	C5	C10	108.095
C8	C10	Cl11	119.188	H9	C8	C10	120.150
H9	C8	H12	117.771	C10	C8	H12	122.079

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.528	-0.218
2	H	0.181	0.062
3	H	0.180	0.064
4	H	0.180	0.064
5	C	-0.341	0.146
6	H	0.196	0.014
7	H	0.196	0.014
8	C	-0.389	-0.406
9	H	0.182	0.171
10	C	-0.017	0.036
11	Cl	-0.031	-0.136
12	H	0.190	0.187

	x	y	z	Total
	1.871	-0.458	0.000	1.926
CHELPG
AIM
ESP	1.948	-0.434	0.000	1.996

<r²>	180.899
(<r²>)^1/2	13.450

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

using model chemistry: B3PW91/6-31G*

States and conformations

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