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	hartrees
Energy at 0K	-616.847004
Energy at 298.15K	-616.854272
Nuclear repulsion energy	211.150829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3168	1.86
2	A'	3169	3073	0.39
3	A'	3113	3020	22.18
4	A'	3038	2947	18.71
5	A'	3027	2936	15.52
6	A'	1711	1660	46.37
7	A'	1483	1438	3.46
8	A'	1446	1403	6.88
9	A'	1409	1367	3.42
10	A'	1393	1351	1.58
11	A'	1361	1320	5.59
12	A'	1142	1107	56.67
13	A'	1072	1039	3.32
14	A'	1022	991	2.65
15	A'	868	842	10.54
16	A'	673	652	33.45
17	A'	425	413	2.09
18	A'	359	348	3.11
19	A'	251	244	0.35
20	A"	3113	3020	26.66
21	A"	3054	2963	7.15
22	A"	1469	1425	6.42
23	A"	1279	1241	0.44
24	A"	1102	1069	0.98
25	A"	899	872	35.90
26	A"	801	777	1.36
27	A"	698	677	0.00
28	A"	444	431	5.64
29	A"	263	255	0.05
30	A"	102	99	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	2.151	-1.075	0.000
H2	2.517	-2.114	0.000
H3	2.562	-0.576	0.892
H4	2.562	-0.576	-0.892
C5	0.622	-1.059	0.000
H6	0.234	-1.606	-0.878
H7	0.234	-1.606	0.878
C8	0.614	1.496	0.000
H9	1.703	1.547	0.000
C10	0.000	0.312	0.000
Cl11	-1.776	0.262	0.000
H12	0.056	2.432	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.1009	1.1018	1.1018	1.5287	2.1735	2.1735	2.9960	2.6602	2.5596	4.1480	4.0857
H2	1.1009		1.7785	1.7785	2.1685	2.4975	2.4975	4.0809	3.7499	3.4957	4.9061	5.1694
H3	1.1018	1.7785		1.7831	2.1889	3.1000	2.5455	2.9805	2.4570	2.8543	4.5070	4.0154
H4	1.1018	1.7785	1.7831		2.1889	2.5455	3.1000	2.9805	2.4570	2.8543	4.5070	4.0154
C5	1.5287	2.1685	2.1889	2.1889		1.1046	1.1046	2.5549	2.8210	1.5056	2.7376	3.5367
H6	2.1735	2.4975	3.1000	2.5455	1.1046		1.7555	3.2460	3.5872	2.1225	2.8809	4.1363
H7	2.1735	2.4975	2.5455	3.1000	1.1046	1.7555		3.2460	3.5872	2.1225	2.8809	4.1363
C8	2.9960	4.0809	2.9805	2.9805	2.5549	3.2460	3.2460		1.0909	1.3334	2.6893	1.0897
H9	2.6602	3.7499	2.4570	2.4570	2.8210	3.5872	3.5872	1.0909		2.1037	3.7088	1.8704
C10	2.5596	3.4957	2.8543	2.8543	1.5056	2.1225	2.1225	1.3334	2.1037		1.7765	2.1207
Cl11	4.1480	4.9061	4.5070	4.5070	2.7376	2.8809	2.8809	2.6893	3.7088	1.7765		2.8399
H12	4.0857	5.1694	4.0154	4.0154	3.5367	4.1363	4.1363	1.0897	1.8704	2.1207	2.8399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.220	C1	C5	H7	110.220
C1	C5	C10	115.033	H2	C1	H3	107.685
H2	C1	H4	107.685	H2	C1	C5	110.042
H3	C1	H4	108.034	H3	C1	C5	111.614
H4	C1	C5	111.614	C5	C10	C8	128.194
C5	C10	Cl11	112.782	H6	C5	H7	105.239
H6	C5	C10	107.817	H7	C5	C10	107.817
C8	C10	Cl11	119.024	H9	C8	C10	120.063
H9	C8	H12	118.126	C10	C8	H12	121.811

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.030
2	H	0.023
3	H	0.033
4	H	0.033
5	C	0.045
6	H	0.038
7	H	0.038
8	C	0.092
9	H	0.019
10	C	-0.213
11	Cl	-0.101
12	H	0.023

	x	y	z	Total
	1.744	-0.472	0.000	1.807
CHELPG
AIM
ESP

	x	y	z
x	9.993	0.323	0.000
y	0.323	8.958	0.000
z	0.000	0.000	5.151

<r²>	182.782
(<r²>)^1/2	13.520

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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