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	hartrees
Energy at 0K	-616.903085
Energy at 298.15K	-616.910362
HF Energy	-616.903085
Nuclear repulsion energy	211.651564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3141	1.59
2	A'	3166	3057	0.49
3	A'	3106	2999	24.03
4	A'	3040	2935	21.43
5	A'	3029	2924	11.32
6	A'	1704	1645	52.73
7	A'	1514	1462	4.93
8	A'	1481	1430	9.45
9	A'	1434	1385	3.20
10	A'	1414	1365	4.20
11	A'	1379	1331	5.77
12	A'	1146	1107	63.19
13	A'	1078	1040	2.62
14	A'	1016	981	1.94
15	A'	863	833	12.22
16	A'	669	646	36.51
17	A'	427	412	2.48
18	A'	359	347	3.22
19	A'	252	244	0.37
20	A"	3106	2998	28.02
21	A"	3051	2946	4.60
22	A"	1503	1451	9.50
23	A"	1298	1253	1.03
24	A"	1118	1080	1.08
25	A"	916	885	46.34
26	A"	811	783	0.38
27	A"	705	680	0.01
28	A"	443	428	8.23
29	A"	257	248	0.02
30	A"	99	96	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	1.980	-1.378	0.000
H2	2.172	-2.449	0.000
H3	2.441	-0.933	0.881
H4	2.441	-0.933	-0.881
C5	0.459	-1.126	0.000
H6	0.043	-1.623	-0.878
H7	0.043	-1.623	0.878
C8	0.787	1.371	0.000
H9	1.823	1.288	0.000
C10	0.000	0.286	0.000
Cl11	-1.687	0.531	0.000
H12	0.353	2.326	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0877	1.0897	1.0897	1.5420	2.1407	2.1407	2.9966	2.6705	2.5864	4.1340	4.0451
H2	1.0877		1.7737	1.7737	2.1643	2.4459	2.4459	4.0628	3.7528	3.4920	4.8750	5.1088
H3	1.0897	1.7737		1.7630	2.1780	3.0533	2.4953	2.9704	2.4683	2.8676	4.4678	3.9694
H4	1.0897	1.7737	1.7630		2.1780	2.4953	3.0533	2.9704	2.4683	2.8676	4.4678	3.9694
C5	1.5420	2.1643	2.1780	2.1780		1.0916	1.0916	2.5179	2.7727	1.4843	2.7108	3.4529
H6	2.1407	2.4459	3.0533	2.4953	1.0916		1.7562	3.2077	3.5237	2.1020	2.8993	4.0574
H7	2.1407	2.4459	2.4953	3.0533	1.0916	1.7562		3.2077	3.5237	2.1020	2.8993	4.0574
C8	2.9966	4.0628	2.9704	2.9704	2.5179	3.2077	3.2077		1.0401	1.3401	2.6120	1.0486
H9	2.6705	3.7528	2.4683	2.4683	2.7727	3.5237	3.5237	1.0401		2.0807	3.5908	1.7994
C10	2.5864	3.4920	2.8676	2.8676	1.4843	2.1020	2.1020	1.3401	2.0807		1.7044	2.0701
Cl11	4.1340	4.8750	4.4678	4.4678	2.7108	2.8993	2.8993	2.6120	3.5908	1.7044		2.7170
H12	4.0451	5.1088	3.9694	3.9694	3.4529	4.0574	4.0574	1.0486	1.7994	2.0701	2.7170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	107.519	C1	C5	H7	107.519
C1	C5	C10	117.426	H2	C1	H3	109.094
H2	C1	H4	109.094	H2	C1	C5	109.564
H3	C1	H4	107.985	H3	C1	C5	110.532
H4	C1	C5	110.532	C5	C10	C8	126.040
C5	C10	Cl11	116.280	H6	C5	H7	107.105
H6	C5	C10	108.418	H7	C5	C10	108.418
C8	C10	Cl11	117.680	H9	C8	C10	121.382
H9	C8	H12	118.977	C10	C8	H12	119.641

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

using model chemistry: B3LYP/TZVP

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	-0.394
2	H	0.133
3	H	0.127
4	H	0.127
5	C	-0.138
6	H	0.134
7	H	0.134
8	C	-0.220
9	H	0.132
10	C	-0.059
11	Cl	-0.108
12	H	0.131

	x	y	z	Total
	1.877	-0.439	0.000	1.927
CHELPG
AIM
ESP

	x	y	z
x	10.540	0.422	0.000
y	0.422	9.509	0.000
z	0.000	0.000	6.220

<r²>	182.613
(<r²>)^1/2	13.513

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

using model chemistry: B3LYP/TZVP

States and conformations

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