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	hartrees
Energy at 0K	-617.691053
Energy at 298.15K	-617.700967
HF Energy	-617.691053
Nuclear repulsion energy	233.882724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3020	15.62
2	A	3170	3012	19.57
3	A	3157	3000	22.80
4	A	3152	2995	27.21
5	A	3122	2967	14.87
6	A	3104	2950	1.11
7	A	3077	2924	16.33
8	A	3076	2923	25.30
9	A	3059	2907	17.63
10	A	1533	1457	7.28
11	A	1525	1449	11.68
12	A	1522	1447	0.82
13	A	1513	1438	8.12
14	A	1499	1424	0.89
15	A	1441	1369	5.79
16	A	1437	1365	8.95
17	A	1415	1345	0.47
18	A	1344	1277	20.53
19	A	1335	1269	3.19
20	A	1284	1220	13.43
21	A	1198	1139	7.52
22	A	1152	1094	2.45
23	A	1113	1058	4.38
24	A	1065	1012	2.29
25	A	1019	968	11.78
26	A	985	936	7.43
27	A	871	828	9.94
28	A	806	766	12.49
29	A	634	602	24.05
30	A	465	442	1.32
31	A	393	374	2.19
32	A	329	313	1.28
33	A	256	243	0.19
34	A	234	223	0.07
35	A	218	208	1.16
36	A	117	111	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.332	1.453	-0.010
H2	-1.500	1.464	-1.092
H3	-2.282	1.230	0.484
H4	-1.007	2.453	0.300
C5	-0.268	0.437	0.358
H6	-0.134	0.405	1.444
Cl7	-0.870	-1.222	-0.070
C8	1.068	0.701	-0.320
H9	1.335	1.743	-0.092
H10	0.927	0.646	-1.407
C11	2.197	-0.223	0.116
H12	2.363	-0.160	1.198
H13	1.971	-1.264	-0.130
H14	3.133	0.048	-0.382

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0947	1.0932	1.0966	1.5162	2.1561	2.7153	2.5347	2.6840	2.7759	3.9083	4.2092	4.2789	4.6958
H2	1.0947		1.7746	1.7772	2.1617	3.0690	2.9422	2.7882	3.0190	2.5801	4.2388	4.7755	4.5185	4.8962
H3	1.0932	1.7746		1.7762	2.1675	2.4929	2.8829	3.4855	3.6976	3.7698	4.7221	4.9006	4.9682	5.6094
H4	1.0966	1.7772	1.7762		2.1479	2.5035	3.6965	2.7864	2.4785	3.1494	4.1782	4.3585	4.7828	4.8363
C5	1.5162	2.1617	2.1675	2.1479		1.0950	1.8165	1.5216	2.1154	2.1418	2.5629	2.8261	2.8544	3.5024
H6	2.1561	3.0690	2.4929	2.5035	1.0950		2.3412	2.1555	2.5110	3.0519	2.7548	2.5722	3.1138	3.7598
Cl7	2.7153	2.9422	2.8829	3.6965	1.8165	2.3412		2.7419	3.6949	2.9172	3.2309	3.6317	2.8422	4.2117
C8	2.5347	2.7882	3.4855	2.7864	1.5216	2.1555	2.7419		1.0996	1.0975	1.5216	2.1732	2.1708	2.1662
H9	2.6840	3.0190	3.6976	2.4785	2.1154	2.5110	3.6949	1.0996		1.7604	2.1558	2.5182	3.0739	2.4877
H10	2.7759	2.5801	3.7698	3.1494	2.1418	3.0519	2.9172	1.0975	1.7604		2.1651	3.0823	2.5245	2.5053
C11	3.9083	4.2388	4.7221	4.1782	2.5629	2.7548	3.2309	1.5216	2.1558	2.1651		1.0964	1.0941	1.0948
H12	4.2092	4.7755	4.9006	4.3585	2.8261	2.5722	3.6317	2.1732	2.5182	3.0823	1.0964		1.7709	1.7699
H13	4.2789	4.5185	4.9682	4.7828	2.8544	3.1138	2.8422	2.1708	3.0739	2.5245	1.0941	1.7709		1.7713
H14	4.6958	4.8962	5.6094	4.8363	3.5024	3.7598	4.2117	2.1662	2.4877	2.5053	1.0948	1.7699	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.275	C1	C5	Cl7	108.791
C1	C5	C8	113.104	H2	C1	H3	108.401
H2	C1	H4	108.385	H2	C1	C5	110.738
H3	C1	H4	108.407	H3	C1	C5	111.296
H4	C1	C5	109.534	C5	C8	H9	106.504
C5	C8	H10	108.640	C5	C8	C11	114.738
H6	C5	Cl7	104.304	H6	C5	C8	109.857
Cl7	C5	C8	110.140	C8	C11	H12	111.173
C8	C11	H13	111.129	C8	C11	H14	110.716
H9	C8	H10	106.504	H9	C8	C11	109.609
H10	C8	C11	110.463	H12	C11	H13	107.894
H12	C11	H14	107.747	H13	C11	H14	108.041

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

using model chemistry: PBE1PBE/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	-0.510
2	H	0.193
3	H	0.197
4	H	0.180
5	C	-0.258
6	H	0.214
7	Cl	-0.088
8	C	-0.311
9	H	0.176
10	H	0.186
11	C	-0.525
12	H	0.171
13	H	0.199
14	H	0.177

	x	y	z	Total
	0.835	2.081	0.372	2.273
CHELPG
AIM
ESP

	x	y	z
x	8.205	0.306	0.047
y	0.306	8.612	0.206
z	0.047	0.206	6.571

<r²>	180.880
(<r²>)^1/2	13.449

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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