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	hartrees
Energy at 0K	-42.900573
Energy at 298.15K	-42.910260
Nuclear repulsion energy	102.688351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3055	62.57
2	A	3141	3042	59.13
3	A	3128	3029	58.81
4	A	3118	3019	53.27
5	A	3112	3013	7.80
6	A	3084	2987	5.76
7	A	3038	2942	29.49
8	A	3037	2941	55.77
9	A	3020	2925	34.59
10	A	1519	1471	11.06
11	A	1509	1462	16.14
12	A	1508	1460	1.67
13	A	1494	1447	11.79
14	A	1484	1437	2.01
15	A	1429	1384	18.95
16	A	1427	1382	0.13
17	A	1392	1348	1.62
18	A	1322	1280	8.27
19	A	1307	1266	16.30
20	A	1242	1203	21.70
21	A	1183	1145	11.88
22	A	1135	1099	2.45
23	A	1090	1055	3.54
24	A	1040	1007	0.82
25	A	1013	981	16.90
26	A	978	947	12.52
27	A	844	818	8.46
28	A	792	767	19.65
29	A	548	531	34.84
30	A	447	433	2.58
31	A	364	352	4.68
32	A	309	300	2.13
33	A	234	227	0.36
34	A	222	215	0.22
35	A	204	198	1.45
36	A	106	102	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	1.773	-0.874	0.005
H2	1.937	-0.874	-1.085
H3	2.645	-0.413	0.491
H4	1.694	-1.924	0.347
C5	0.470	-0.129	0.362
H6	0.324	-0.059	1.451
Cl7	0.706	1.733	-0.137
C8	-0.791	-0.684	-0.343
H9	-0.815	-1.772	-0.130
H10	-0.669	-0.575	-1.435
C11	-2.123	-0.036	0.124
H12	-2.262	-0.158	1.214
H13	-2.136	1.042	-0.103
H14	-2.983	-0.506	-0.383

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.1025	1.1008	1.1070	1.5429	2.2031	2.8202	2.5937	2.7419	2.8500	3.9862	4.2725	4.3542	4.7852
H2	1.1025		1.7892	1.7922	2.1916	3.1141	3.0348	2.8330	3.0479	2.6457	4.3181	4.8407	4.6069	4.9830
H3	1.1008	1.7892		1.7920	2.1977	2.5366	2.9591	3.5463	3.7691	3.8367	4.7970	4.9670	5.0327	5.6964
H4	1.1070	1.7922	1.7920		2.1732	2.5640	3.8187	2.8615	2.5581	3.2524	4.2641	4.4185	4.8651	4.9411
C5	1.5429	2.1916	2.1977	2.1732		1.1006	1.9416	1.5475	2.1432	2.1740	2.6052	2.8620	2.8943	3.5524
H6	2.2031	3.1141	2.5366	2.5640	1.1006		2.4245	2.2025	2.5940	3.0952	2.7832	2.5987	3.1110	3.8076
Cl7	2.8202	3.0348	2.9591	3.8187	1.9416	2.4245		2.8501	3.8206	2.9834	3.3466	3.7700	2.9248	4.3226
C8	2.5937	2.8330	3.5463	2.8615	1.5475	2.2025	2.8501		1.1093	1.1042	1.5534	2.2063	2.2015	2.1996
H9	2.7419	3.0479	3.7691	2.5581	2.1432	2.5940	3.8206	1.1093		1.7774	2.1885	2.5508	3.1092	2.5231
H10	2.8500	2.6457	3.8367	3.2524	2.1740	3.0952	2.9834	1.1042	1.7774		2.1995	3.1199	2.5579	2.5431
C11	3.9862	4.3181	4.7970	4.2641	2.6052	2.7832	3.3466	1.5534	2.1885	2.1995		1.1056	1.1021	1.1039
H12	4.2725	4.8407	4.9670	4.4185	2.8620	2.5987	3.7700	2.2063	2.5508	3.1199	1.1056		1.7868	1.7868
H13	4.3542	4.6069	5.0327	4.8651	2.8943	3.1110	2.9248	2.2015	3.1092	2.5579	1.1021	1.7868		1.7875
H14	4.7852	4.9830	5.6964	4.9411	3.5524	3.8076	4.3226	2.1996	2.5231	2.5431	1.1039	1.7868	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.812	C1	C5	Cl7	107.518
C1	C5	C8	114.126	H2	C1	H3	108.592
H2	C1	H4	108.421	H2	C1	C5	110.783
H3	C1	H4	108.518	H3	C1	C5	111.367
H4	C1	C5	109.086	C5	C8	H9	106.373
C5	C8	H10	108.987	C5	C8	C11	114.312
H6	C5	Cl7	102.121	H6	C5	C8	111.438
Cl7	C5	C8	109.020	C8	C11	H12	111.026
C8	C11	H13	110.854	C8	C11	H14	110.604
H9	C8	H10	106.829	H9	C8	C11	109.427
H10	C8	C11	110.574	H12	C11	H13	108.064
H12	C11	H14	107.930	H13	C11	H14	108.249

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

using model chemistry: B3LYP/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	-0.341
2	H	0.156
3	H	0.191
4	H	0.130
5	C	-0.329
6	H	0.201
7	Cl	-0.155
8	C	-0.157
9	H	0.112
10	H	0.154
11	C	-0.408
12	H	0.126
13	H	0.158
14	H	0.163

	x	y	z	Total
	-0.465	-2.964	0.520	3.045
CHELPG
AIM
ESP

	x	y	z
x	7.840	0.162	-0.105
y	0.162	9.215	-0.517
z	-0.105	-0.517	6.001

<r²>	139.692
(<r²>)^1/2	11.819

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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