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	hartrees
Energy at 0K	-41.886302
Energy at 298.15K	-41.896436
Nuclear repulsion energy	104.576658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3326	2987	104.44
2	A	3314	2976	72.50
3	A	3309	2972	5.69
4	A	3294	2958	25.28
5	A	3283	2948	76.51
6	A	3267	2934	8.13
7	A	3229	2900	59.90
8	A	3223	2894	44.70
9	A	3214	2887	36.87
10	A	1634	1467	4.47
11	A	1626	1460	7.83
12	A	1624	1458	0.86
13	A	1616	1451	4.80
14	A	1608	1444	0.39
15	A	1562	1403	0.65
16	A	1551	1393	2.00
17	A	1524	1369	0.01
18	A	1440	1293	27.39
19	A	1429	1283	11.61
20	A	1370	1231	24.72
21	A	1276	1146	7.23
22	A	1216	1092	1.44
23	A	1187	1066	5.42
24	A	1106	993	2.46
25	A	1085	975	6.13
26	A	1039	933	5.51
27	A	915	822	13.57
28	A	846	760	13.01
29	A	662	594	42.27
30	A	481	432	1.82
31	A	408	367	2.91
32	A	345	310	1.18
33	A	270	242	0.23
34	A	246	221	0.15
35	A	228	205	1.04
36	A	119	107	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.757	-0.843	0.004
H2	1.922	-0.849	-1.073
H3	2.622	-0.391	0.486
H4	1.666	-1.876	0.348
C5	0.473	-0.080	0.351
H6	0.335	-0.043	1.427
Cl7	0.688	1.667	-0.139
C8	-0.773	-0.671	-0.327
H9	-0.784	-1.737	-0.081
H10	-0.658	-0.595	-1.409
C11	-2.104	-0.038	0.118
H12	-2.232	-0.117	1.200
H13	-2.153	1.016	-0.153
H14	-2.942	-0.551	-0.357

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0899	1.0885	1.0927	1.5330	2.1649	2.7317	2.5567	2.6949	2.8088	3.9450	4.2265	4.3320	4.7211
H2	1.0899		1.7693	1.7720	2.1727	3.0696	2.9542	2.8022	3.0164	2.6147	4.2762	4.7916	4.5755	4.9254
H3	1.0885	1.7693		1.7712	2.1758	2.4976	2.8928	3.5019	3.7059	3.7936	4.7531	4.9134	5.0191	5.6293
H4	1.0927	1.7720	1.7712		2.1557	2.5093	3.7076	2.8024	2.4912	3.1825	4.2000	4.3599	4.8165	4.8456
C5	1.5330	2.1727	2.1758	2.1557		1.0856	1.8276	1.5361	2.1237	2.1542	2.5873	2.8347	2.8899	3.5186
H6	2.1649	3.0696	2.4976	2.5093	1.0856		2.3454	2.1675	2.5291	3.0551	2.7678	2.5775	3.1319	3.7652
Cl7	2.7317	2.9542	2.8928	3.7076	1.8276	2.3454		2.7633	3.7090	2.9224	3.2812	3.6742	2.9149	4.2593
C8	2.5567	2.8022	3.5019	2.8024	1.5361	2.1675	2.7633		1.0937	1.0907	1.5395	2.1833	2.1867	2.1724
H9	2.6949	3.0164	3.7059	2.4912	2.1237	2.5291	3.7090	1.0937		1.7559	2.1602	2.5217	3.0750	2.4771
H10	2.8088	2.6147	3.7936	3.1825	2.1542	3.0551	2.9224	1.0907	1.7559		2.1749	3.0840	2.5310	2.5144
C11	3.9450	4.2762	4.7531	4.2000	2.5873	2.7678	3.2812	1.5395	2.1602	2.1749		1.0928	1.0891	1.0913
H12	4.2265	4.7916	4.9134	4.3599	2.8347	2.5775	3.6742	2.1833	2.5217	3.0840	1.0928		1.7667	1.7656
H13	4.3320	4.5755	5.0191	4.8165	2.8899	3.1319	2.9149	2.1867	3.0750	2.5310	1.0891	1.7667		1.7659
H14	4.7211	4.9254	5.6293	4.8456	3.5186	3.7652	4.2593	2.1724	2.4771	2.5144	1.0913	1.7656	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.366	C1	C5	Cl7	108.434
C1	C5	C8	112.826	H2	C1	H3	108.621
H2	C1	H4	108.558	H2	C1	C5	110.725
H3	C1	H4	108.593	H3	C1	C5	111.054
H4	C1	C5	109.227	C5	C8	H9	106.497
C5	C8	H10	109.008	C5	C8	C11	114.540
H6	C5	Cl7	104.332	H6	C5	C8	110.353
Cl7	C5	C8	110.172	C8	C11	H12	110.944
C8	C11	H13	111.431	C8	C11	H14	110.162
H9	C8	H10	106.999	H9	C8	C11	109.066
H10	C8	C11	110.400	H12	C11	H13	108.132
H12	C11	H14	107.882	H13	C11	H14	108.168

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

using model chemistry: HF/CEP-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	-0.265
2	H	0.116
3	H	0.160
4	H	0.096
5	C	-0.118
6	H	0.146
7	Cl	-0.242
8	C	-0.125
9	H	0.077
10	H	0.113
11	C	-0.308
12	H	0.092
13	H	0.122
14	H	0.135

	x	y	z	Total
	-0.392	-2.519	0.497	2.598
CHELPG
AIM
ESP

	x	y	z
x	7.690	0.097	-0.094
y	0.097	8.487	-0.409
z	-0.094	-0.409	6.138

<r²>	135.800
(<r²>)^1/2	11.653

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

using model chemistry: HF/CEP-31G*

States and conformations

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