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	hartrees
Energy at 0K	-616.921275
Energy at 298.15K	-616.928555
HF Energy	-616.921275
Nuclear repulsion energy	212.229673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3141	1.46
2	A'	3162	3059	0.40
3	A'	3098	2998	22.96
4	A'	3035	2936	21.05
5	A'	3020	2922	11.33
6	A'	1697	1642	51.30
7	A'	1510	1461	4.09
8	A'	1476	1428	9.43
9	A'	1432	1385	2.98
10	A'	1411	1365	3.32
11	A'	1376	1331	4.99
12	A'	1147	1110	55.22
13	A'	1077	1042	2.90
14	A'	1016	983	1.27
15	A'	865	837	12.27
16	A'	671	649	34.21
17	A'	426	413	1.94
18	A'	358	347	2.99
19	A'	251	243	0.31
20	A"	3097	2996	25.36
21	A"	3040	2941	4.21
22	A"	1500	1451	7.95
23	A"	1295	1253	0.82
24	A"	1116	1079	1.08
25	A"	915	885	42.98
26	A"	807	781	0.47
27	A"	704	681	0.12
28	A"	447	432	7.11
29	A"	253	244	0.03
30	A"	101	97	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	2.136	-1.088	0.000
H2	2.486	-2.120	0.000
H3	2.545	-0.597	0.883
H4	2.545	-0.597	-0.883
C5	0.609	-1.060	0.000
H6	0.224	-1.597	-0.871
H7	0.224	-1.597	0.871
C8	0.624	1.481	0.000
H9	1.703	1.524	0.000
C10	0.000	0.313	0.000
Cl11	-1.766	0.276	0.000
H12	0.085	2.416	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0898	1.0901	1.0901	1.5274	2.1613	2.1613	2.9808	2.6473	2.5543	4.1332	4.0601
H2	1.0898		1.7611	1.7611	2.1560	2.4793	2.4793	4.0539	3.7268	3.4785	4.8805	5.1324
H3	1.0901	1.7611		1.7663	2.1782	3.0761	2.5273	2.9651	2.4471	2.8438	4.4866	3.9893
H4	1.0901	1.7611	1.7663		2.1782	2.5273	3.0761	2.9651	2.4471	2.8438	4.4866	3.9893
C5	1.5274	2.1560	2.1782	2.1782		1.0928	1.0928	2.5410	2.8061	1.5020	2.7246	3.5156
H6	2.1613	2.4793	3.0761	2.5273	1.0928		1.7412	3.2237	3.5617	2.1113	2.8683	4.1093
H7	2.1613	2.4793	2.5273	3.0761	1.0928	1.7412		3.2237	3.5617	2.1113	2.8683	4.1093
C8	2.9808	4.0539	2.9651	2.9651	2.5410	3.2237	3.2237		1.0804	1.3239	2.6764	1.0793
H9	2.6473	3.7268	2.4471	2.4471	2.8061	3.5617	3.5617	1.0804		2.0896	3.6869	1.8479
C10	2.5543	3.4785	2.8438	2.8438	1.5020	2.1113	2.1113	1.3239	2.0896		1.7664	2.1050
Cl11	4.1332	4.8805	4.4866	4.4866	2.7246	2.8683	2.8683	2.6764	3.6869	1.7664		2.8301
H12	4.0601	5.1324	3.9893	3.9893	3.5156	4.1093	4.1093	1.0793	1.8479	2.1050	2.8301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.042	C1	C5	H7	110.042
C1	C5	C10	114.948	H2	C1	H3	107.781
H2	C1	H4	107.781	H2	C1	C5	109.795
H3	C1	H4	108.224	H3	C1	C5	111.555
H4	C1	C5	111.555	C5	C10	C8	127.993
C5	C10	Cl11	112.692	H6	C5	H7	105.627
H6	C5	C10	107.870	H7	C5	C10	107.870
C8	C10	Cl11	119.315	H9	C8	C10	120.376
H9	C8	H12	117.651	C10	C8	H12	121.973

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.594
2	H	0.132
3	H	0.192
4	H	0.192
5	C	-0.110
6	H	0.200
7	H	0.200
8	C	-0.994
9	H	0.209
10	C	0.545
11	Cl	-0.324
12	H	0.350

	x	y	z	Total
	1.842	-0.471	0.000	1.902
CHELPG
AIM
ESP

	x	y	z
x	11.610	0.226	0.000
y	0.226	10.461	0.000
z	0.000	0.000	7.428

<r²>	181.763
(<r²>)^1/2	13.482

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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