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	hartrees
Energy at 0K	-616.453066
Energy at 298.15K	-616.460372
HF Energy	-616.238249
Nuclear repulsion energy	211.988670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	3142	2.61
2	A'	3222	3059	0.47
3	A'	3166	3006	23.24
4	A'	3090	2933	18.29
5	A'	3077	2921	13.41
6	A'	1726	1638	35.19
7	A'	1560	1481	4.13
8	A'	1529	1451	5.43
9	A'	1468	1393	2.36
10	A'	1451	1377	3.11
11	A'	1410	1338	6.42
12	A'	1174	1115	64.04
13	A'	1102	1046	2.07
14	A'	1040	987	2.06
15	A'	888	842	9.99
16	A'	689	654	30.90
17	A'	431	409	1.67
18	A'	365	346	2.94
19	A'	257	244	0.39
20	A"	3167	3006	28.38
21	A"	3110	2952	7.76
22	A"	1549	1470	6.86
23	A"	1322	1255	0.30
24	A"	1143	1085	0.83
25	A"	902	856	46.34
26	A"	824	783	0.96
27	A"	713	677	0.05
28	A"	442	420	4.63
29	A"	272	258	0.01
30	A"	100	95	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.967	-1.392	0.000
H2	2.155	-2.464	0.000
H3	2.429	-0.948	0.883
H4	2.429	-0.948	-0.883
C5	0.447	-1.134	0.000
H6	0.029	-1.630	-0.879
H7	0.029	-1.630	0.879
C8	0.799	1.365	0.000
H9	1.837	1.274	0.000
C10	0.000	0.284	0.000
Cl11	-1.680	0.546	0.000
H12	0.374	2.326	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0889	1.0906	1.0906	1.5412	2.1411	2.1411	2.9939	2.6685	2.5839	4.1299	4.0447
H2	1.0889		1.7757	1.7757	2.1645	2.4467	2.4467	4.0622	3.7515	3.4923	4.8752	5.1107
H3	1.0906	1.7757		1.7651	2.1775	3.0543	2.4951	2.9643	2.4629	2.8634	4.4609	3.9654
H4	1.0906	1.7757	1.7651		2.1775	2.4951	3.0543	2.9643	2.4629	2.8634	4.4609	3.9654
C5	1.5412	2.1645	2.1775	2.1775		1.0926	1.0926	2.5237	2.7801	1.4869	2.7108	3.4608
H6	2.1411	2.4467	3.0543	2.4951	1.0926		1.7581	3.2150	3.5319	2.1065	2.9033	4.0672
H7	2.1411	2.4467	2.4951	3.0543	1.0926	1.7581		3.2150	3.5319	2.1065	2.9033	4.0672
C8	2.9939	4.0622	2.9643	2.9643	2.5237	3.2150	3.2150		1.0422	1.3445	2.6115	1.0509
H9	2.6685	3.7515	2.4629	2.4629	2.7801	3.5319	3.5319	1.0422		2.0870	3.5923	1.8027
C10	2.5839	3.4923	2.8634	2.8634	1.4869	2.1065	2.1065	1.3445	2.0870		1.7006	2.0760
Cl11	4.1299	4.8752	4.4609	4.4609	2.7108	2.9033	2.9033	2.6115	3.5923	1.7006		2.7182
H12	4.0447	5.1107	3.9654	3.9654	3.4608	4.0672	4.0672	1.0509	1.8027	2.0760	2.7182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	107.542	C1	C5	H7	107.542
C1	C5	C10	117.138	H2	C1	H3	109.115
H2	C1	H4	109.115	H2	C1	C5	109.559
H3	C1	H4	108.036	H3	C1	C5	110.490
H4	C1	C5	110.490	C5	C10	C8	126.011
C5	C10	Cl11	116.365	H6	C5	H7	107.139
H6	C5	C10	108.533	H7	C5	C10	108.533
C8	C10	Cl11	117.624	H9	C8	C10	121.447
H9	C8	H12	118.914	C10	C8	H12	119.639

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

using model chemistry: B2PLYP/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
1	C	-0.479
2	H	0.165
3	H	0.164
4	H	0.164
5	C	-0.302
6	H	0.180
7	H	0.180
8	C	-0.367
9	H	0.176
10	C	-0.017
11	Cl	-0.048
12	H	0.184

	x	y	z
x	9.363	0.349	0.000
y	0.349	8.276	0.000
z	0.000	0.000	4.807

<r²>	181.528
(<r²>)^1/2	13.473

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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