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	hartrees
Energy at 0K	-615.104605
Energy at 298.15K	-615.112225
Nuclear repulsion energy	213.299775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3397	3092	2.89
2	A'	3313	3016	0.73
3	A'	3227	2938	38.82
4	A'	3169	2885	9.15
5	A'	3166	2882	31.88
6	A'	1838	1674	52.65
7	A'	1626	1480	2.67
8	A'	1600	1457	4.68
9	A'	1551	1412	3.79
10	A'	1537	1400	2.18
11	A'	1501	1367	9.90
12	A'	1248	1136	56.87
13	A'	1163	1059	2.56
14	A'	1081	984	0.47
15	A'	928	845	13.10
16	A'	724	659	36.76
17	A'	458	417	1.53
18	A'	383	349	3.10
19	A'	268	244	0.39
20	A"	3231	2941	43.74
21	A"	3191	2905	3.76
22	A"	1616	1471	6.90
23	A"	1403	1278	1.02
24	A"	1212	1104	0.96
25	A"	1048	955	48.24
26	A"	869	791	0.14
27	A"	769	701	0.13
28	A"	486	442	7.31
29	A"	281	256	0.06
30	A"	109	99	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	2.129	-1.095	0.000
H2	2.467	-2.123	0.000
H3	2.539	-0.611	0.878
H4	2.539	-0.611	-0.878
C5	0.606	-1.058	0.000
H6	0.224	-1.589	-0.866
H7	0.224	-1.589	0.866
C8	0.612	1.475	0.000
H9	1.683	1.523	0.000
C10	0.000	0.316	0.000
Cl11	-1.755	0.281	0.000
H12	0.071	2.399	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0828	1.0830	1.0830	1.5231	2.1500	2.1500	2.9838	2.6549	2.5539	4.1204	4.0548
H2	1.0828		1.7500	1.7500	2.1438	2.4629	2.4629	4.0481	3.7292	3.4693	4.8586	5.1179
H3	1.0830	1.7500		1.7561	2.1696	3.0588	2.5133	2.9725	2.4611	2.8423	4.4730	3.9907
H4	1.0830	1.7500	1.7561		2.1696	2.5133	3.0588	2.9725	2.4611	2.8423	4.4730	3.9907
C5	1.5231	2.1438	2.1696	2.1696		1.0847	1.0847	2.5336	2.7966	1.5023	2.7148	3.4986
H6	2.1500	2.4629	3.0588	2.5133	1.0847		1.7311	3.2075	3.5439	2.1043	2.8569	4.0835
H7	2.1500	2.4629	2.5133	3.0588	1.0847	1.7311		3.2075	3.5439	2.1043	2.8569	4.0835
C8	2.9838	4.0481	2.9725	2.9725	2.5336	3.2075	3.2075		1.0715	1.3110	2.6517	1.0710
H9	2.6549	3.7292	2.4611	2.4611	2.7966	3.5439	3.5439	1.0715		2.0708	3.6553	1.8351
C10	2.5539	3.4693	2.8423	2.8423	1.5023	2.1043	2.1043	1.3110	2.0708		1.7554	2.0841
Cl11	4.1204	4.8586	4.4730	4.4730	2.7148	2.8569	2.8569	2.6517	3.6553	1.7554		2.7962
H12	4.0548	5.1179	3.9907	3.9907	3.4986	4.0835	4.0835	1.0710	1.8351	2.0841	2.7962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.922	C1	C5	H7	109.922
C1	C5	C10	115.162	H2	C1	H3	107.805
H2	C1	H4	107.805	H2	C1	C5	109.551
H3	C1	H4	108.333	H3	C1	C5	111.600
H4	C1	C5	111.600	C5	C10	C8	128.342
C5	C10	Cl11	112.659	H6	C5	H7	105.866
H6	C5	C10	107.766	H7	C5	C10	107.766
C8	C10	Cl11	119.000	H9	C8	C10	120.395
H9	C8	H12	117.854	C10	C8	H12	121.750

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

using model chemistry: HF/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	-0.873
2	H	0.259
3	H	0.281
4	H	0.281
5	C	-0.294
6	H	0.286
7	H	0.286
8	C	-1.248
9	H	0.348
10	C	0.625
11	Cl	-0.413
12	H	0.461

	x	y	z	Total
	1.981	-0.412	0.000	2.023
CHELPG
AIM
ESP

	x	y	z
x	10.711	0.386	0.000
y	0.386	9.828	0.000
z	0.000	0.000	7.027

<r²>	180.412
(<r²>)^1/2	13.432

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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