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	hartrees
Energy at 0K	-613.769322
Energy at 298.15K	-613.776734
HF Energy	-613.769322
Nuclear repulsion energy	212.014378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3094	0.28
2	A'	3183	3015	0.88
3	A'	3140	2974	12.07
4	A'	3053	2892	12.54
5	A'	3047	2886	1.03
6	A'	1742	1650	33.03
7	A'	1570	1487	5.79
8	A'	1535	1454	14.44
9	A'	1489	1410	3.85
10	A'	1457	1380	13.81
11	A'	1393	1319	5.55
12	A'	1200	1137	62.94
13	A'	1107	1049	3.37
14	A'	1034	979	1.59
15	A'	890	843	11.59
16	A'	701	664	25.67
17	A'	444	421	1.61
18	A'	375	355	3.01
19	A'	271	256	0.40
20	A"	3120	2956	13.75
21	A"	3083	2920	0.66
22	A"	1562	1480	10.69
23	A"	1332	1261	0.10
24	A"	1154	1093	0.63
25	A"	989	937	63.10
26	A"	832	788	1.82
27	A"	729	691	0.34
28	A"	451	427	9.17
29	A"	263	249	0.05
30	A"	106	100	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	2.128	-1.088	0.000
H2	2.497	-2.117	0.000
H3	2.515	-0.583	0.890
H4	2.515	-0.583	-0.890
C5	0.589	-1.085	0.000
H6	0.211	-1.617	-0.882
H7	0.211	-1.617	0.882
C8	0.652	1.459	0.000
H9	1.735	1.479	0.000
C10	0.000	0.305	0.000
Cl11	-1.766	0.299	0.000
H12	0.130	2.407	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0932	1.0942	1.0942	1.5385	2.1756	2.1756	2.9440	2.5968	2.5435	4.1340	4.0260
H2	1.0932		1.7739	1.7739	2.1693	2.5014	2.5014	4.0242	3.6757	3.4791	4.9008	5.1062
H3	1.0942	1.7739		1.7795	2.1801	3.0853	2.5263	2.9037	2.3768	2.8118	4.4611	3.9268
H4	1.0942	1.7739	1.7795		2.1801	2.5263	3.0853	2.9037	2.3768	2.8118	4.4611	3.9268
C5	1.5385	2.1693	2.1801	2.1801		1.0972	1.0972	2.5448	2.8078	1.5099	2.7322	3.5220
H6	2.1756	2.5014	3.0853	2.5263	1.0972		1.7630	3.2304	3.5615	2.1253	2.8908	4.1203
H7	2.1756	2.5014	2.5263	3.0853	1.0972	1.7630		3.2304	3.5615	2.1253	2.8908	4.1203
C8	2.9440	4.0242	2.9037	2.9037	2.5448	3.2304	3.2304		1.0830	1.3255	2.6824	1.0822
H9	2.5968	3.6757	2.3768	2.3768	2.8078	3.5615	3.5615	1.0830		2.0945	3.6947	1.8543
C10	2.5435	3.4791	2.8118	2.8118	1.5099	2.1253	2.1253	1.3255	2.0945		1.7665	2.1058
Cl11	4.1340	4.9008	4.4611	4.4611	2.7322	2.8908	2.8908	2.6824	3.6947	1.7665		2.8353
H12	4.0260	5.1062	3.9268	3.9268	3.5220	4.1203	4.1203	1.0822	1.8543	2.1058	2.8353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.134	C1	C5	H7	110.134
C1	C5	C10	113.100	H2	C1	H3	108.377
H2	C1	H4	108.377	H2	C1	C5	109.879
H3	C1	H4	108.804	H3	C1	C5	110.669
H4	C1	C5	110.669	C5	C10	C8	127.553
C5	C10	Cl11	112.772	H6	C5	H7	106.916
H6	C5	C10	108.170	H7	C5	C10	108.170
C8	C10	Cl11	119.674	H9	C8	C10	120.503
H9	C8	H12	117.830	C10	C8	H12	121.667

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

using model chemistry: M06-2X/3-21G*

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	-0.579
2	H	0.211
3	H	0.206
4	H	0.206
5	C	-0.434
6	H	0.236
7	H	0.236
8	C	-0.376
9	H	0.215
10	C	-0.146
11	Cl	0.001
12	H	0.226

	x	y	z	Total
	1.965	-0.390	0.000	2.003
CHELPG
AIM
ESP

	x	y	z
x	9.038	0.404	0.000
y	0.404	7.814	0.000
z	0.000	0.000	4.356

<r²>	181.238
(<r²>)^1/2	13.462

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

using model chemistry: M06-2X/3-21G*

States and conformations

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