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	hartrees
Energy at 0K	-618.139843
Energy at 298.15K	-618.149710
HF Energy	-618.139843
Nuclear repulsion energy	232.409052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3016	21.34
2	A	3115	3007	23.71
3	A	3102	2994	33.91
4	A	3095	2988	29.67
5	A	3084	2977	2.03
6	A	3056	2950	6.04
7	A	3035	2930	15.07
8	A	3034	2929	33.65
9	A	3014	2909	18.34
10	A	1511	1459	6.98
11	A	1502	1450	11.46
12	A	1501	1449	0.52
13	A	1491	1439	9.19
14	A	1478	1427	1.10
15	A	1422	1373	10.42
16	A	1420	1371	1.62
17	A	1400	1352	0.60
18	A	1334	1288	6.63
19	A	1324	1278	12.66
20	A	1265	1222	16.94
21	A	1181	1140	8.67
22	A	1128	1089	2.58
23	A	1097	1059	3.69
24	A	1032	996	1.10
25	A	1011	976	7.72
26	A	975	941	7.80
27	A	848	819	8.10
28	A	801	773	12.04
29	A	593	573	29.06
30	A	461	445	1.41
31	A	385	372	3.38
32	A	324	313	1.52
33	A	249	240	0.17
34	A	233	224	0.06
35	A	212	205	1.19
36	A	113	109	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	-1.307	1.486	-0.014
H2	-1.477	1.493	-1.091
H3	-2.260	1.302	0.484
H4	-0.944	2.471	0.289
C5	-0.268	0.420	0.353
H6	-0.132	0.424	1.436
Cl7	-0.923	-1.208	-0.068
C8	1.097	0.685	-0.311
H9	1.381	1.705	-0.043
H10	0.964	0.654	-1.395
C11	2.239	-0.261	0.109
H12	2.397	-0.218	1.189
H13	2.013	-1.291	-0.162
H14	3.175	0.017	-0.379

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0902	1.0907	1.0922	1.5334	2.1470	2.7220	2.5518	2.6976	2.7847	3.9549	4.2510	4.3310	4.7302
H2	1.0902		1.7693	1.7732	2.1673	3.0550	2.9405	2.8084	3.0516	2.5983	4.2804	4.8092	4.5595	4.9313
H3	1.0907	1.7693		1.7708	2.1819	2.4901	2.8966	3.5045	3.7011	3.7867	4.7769	4.9487	5.0393	5.6501
H4	1.0922	1.7732	1.7708		2.1604	2.4825	3.6961	2.7779	2.4706	3.1263	4.1985	4.3822	4.8061	4.8403
C5	1.5334	2.1673	2.1819	2.1604		1.0909	1.8045	1.5412	2.1284	2.1511	2.6091	2.8648	2.8976	3.5425
H6	2.1470	3.0550	2.4901	2.4825	1.0909		2.3558	2.1518	2.4738	3.0438	2.8020	2.6212	3.1777	3.7939
Cl7	2.7220	2.9405	2.8966	3.6961	1.8045	2.3558		2.7788	3.7145	2.9641	3.3048	3.6848	2.9384	4.2877
C8	2.5518	2.8084	3.5045	2.7779	1.5412	2.1518	2.7788		1.0928	1.0924	1.5409	2.1801	2.1826	2.1828
H9	2.6976	3.0516	3.7011	2.4706	2.1284	2.4738	3.7145	1.0928		1.7626	2.1508	2.4998	3.0645	2.4855
H10	2.7847	2.5983	3.7867	3.1263	2.1511	3.0438	2.9641	1.0924	1.7626		2.1738	3.0803	2.5304	2.5149
C11	3.9549	4.2804	4.7769	4.1985	2.6091	2.8020	3.3048	1.5409	2.1508	2.1738		1.0917	1.0885	1.0916
H12	4.2510	4.8092	4.9487	4.3822	2.8648	2.6212	3.6848	2.1801	2.4998	3.0803	1.0917		1.7671	1.7657
H13	4.3310	4.5595	5.0393	4.8061	2.8976	3.1777	2.9384	2.1826	3.0645	2.5304	1.0885	1.7671		1.7627
H14	4.7302	4.9313	5.6501	4.8403	3.5425	3.7939	4.2877	2.1828	2.4855	2.5149	1.0916	1.7657	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.620	C1	C5	Cl7	109.001
C1	C5	C8	112.184	H2	C1	H3	108.438
H2	C1	H4	108.681	H2	C1	C5	110.252
H3	C1	H4	108.432	H3	C1	C5	111.385
H4	C1	C5	109.588	C5	C8	H9	106.569
C5	C8	H10	108.319	C5	C8	C11	115.673
H6	C5	Cl7	106.277	H6	C5	C8	108.460
Cl7	C5	C8	112.073	C8	C11	H12	110.654
C8	C11	H13	111.047	C8	C11	H14	110.876
H9	C8	H10	107.526	H9	C8	C11	108.303
H10	C8	C11	110.116	H12	C11	H13	108.297
H12	C11	H14	107.942	H13	C11	H14	107.906

All results from a given calculation for CH₃CHClCH₂CH₃ (Butane, 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	-0.330
2	H	0.125
3	H	0.141
4	H	0.113
5	C	-0.085
6	H	0.156
7	Cl	-0.170
8	C	-0.196
9	H	0.107
10	H	0.123
11	C	-0.341
12	H	0.106
13	H	0.127
14	H	0.124

	x	y	z	Total
	0.887	2.119	0.375	2.327
CHELPG
AIM
ESP

	x	y	z
x	9.491	0.222	0.060
y	0.222	9.832	0.170
z	0.060	0.170	7.580

<r²>	183.730
(<r²>)^1/2	13.555

All results from a given calculation for CH3CHClCH2CH3 (Butane, 2-chloro-)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for CH₃CHClCH₂CH₃ (Butane, 2-chloro-)