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	hartrees
Energy at 0K	-617.675583
Energy at 298.15K	-617.685531
HF Energy	-617.458993
Nuclear repulsion energy	233.185376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3021	19.04
2	A	3177	3016	22.29
3	A	3162	3001	25.53
4	A	3155	2995	32.66
5	A	3131	2972	13.31
6	A	3112	2954	2.99
7	A	3086	2929	14.22
8	A	3085	2929	28.50
9	A	3066	2910	18.75
10	A	1557	1478	5.93
11	A	1548	1470	8.87
12	A	1546	1468	0.81
13	A	1537	1459	6.18
14	A	1525	1447	0.63
15	A	1462	1388	5.22
16	A	1459	1385	3.90
17	A	1432	1360	0.24
18	A	1362	1293	19.37
19	A	1355	1286	6.77
20	A	1302	1236	14.63
21	A	1210	1148	6.71
22	A	1155	1096	2.44
23	A	1126	1069	3.90
24	A	1059	1006	1.34
25	A	1031	979	8.99
26	A	995	944	6.35
27	A	871	826	9.25
28	A	817	775	11.07
29	A	627	595	25.28
30	A	467	443	1.36
31	A	395	375	2.34
32	A	331	314	1.27
33	A	259	246	0.18
34	A	238	225	0.09
35	A	222	210	1.10
36	A	117	111	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.315	1.476	-0.013
H2	-1.482	1.481	-1.092
H3	-2.268	1.287	0.485
H4	-0.954	2.463	0.291
C5	-0.270	0.415	0.355
H6	-0.133	0.417	1.439
Cl7	-0.915	-1.206	-0.069
C8	1.092	0.686	-0.313
H9	1.369	1.711	-0.046
H10	0.956	0.654	-1.398
C11	2.238	-0.253	0.110
H12	2.393	-0.208	1.191
H13	2.021	-1.285	-0.162
H14	3.175	0.033	-0.376

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0919	1.0924	1.0936	1.5336	2.1505	2.7117	2.5504	2.6938	2.7839	3.9528	4.2463	4.3326	4.7294
H2	1.0919		1.7723	1.7762	2.1674	3.0587	2.9301	2.8045	3.0454	2.5930	4.2769	4.8045	4.5593	4.9292
H3	1.0924	1.7723		1.7742	2.1841	2.4953	2.8897	3.5056	3.7002	3.7872	4.7770	4.9458	5.0431	5.6517
H4	1.0936	1.7762	1.7742		2.1603	2.4853	3.6861	2.7761	2.4646	3.1263	4.1950	4.3758	4.8067	4.8370
C5	1.5336	2.1674	2.1841	2.1603		1.0929	1.7943	1.5410	2.1281	2.1523	2.6072	2.8601	2.8993	3.5423
H6	2.1505	3.0587	2.4953	2.4853	1.0929		2.3489	2.1542	2.4771	3.0478	2.7994	2.6137	3.1782	3.7924
Cl7	2.7117	2.9301	2.8897	3.6861	1.7943	2.3489		2.7688	3.7046	2.9538	3.2987	3.6774	2.9383	4.2841
C8	2.5504	2.8045	3.5056	2.7761	1.5410	2.1542	2.7688		1.0946	1.0942	1.5409	2.1806	2.1846	2.1838
H9	2.6938	3.0454	3.7002	2.4646	2.1281	2.4771	3.7046	1.0946		1.7650	2.1536	2.5033	3.0690	2.4874
H10	2.7839	2.5930	3.7872	3.1263	2.1523	3.0478	2.9538	1.0942	1.7650		2.1771	3.0843	2.5339	2.5203
C11	3.9528	4.2769	4.7770	4.1950	2.6072	2.7994	3.2987	1.5409	2.1536	2.1771		1.0934	1.0898	1.0933
H12	4.2463	4.8045	4.9458	4.3758	2.8601	2.6137	3.6774	2.1806	2.5033	3.0843	1.0934		1.7695	1.7684
H13	4.3326	4.5593	5.0431	4.8067	2.8993	3.1782	2.9383	2.1846	3.0690	2.5339	1.0898	1.7695		1.7649
H14	4.7294	4.9292	5.6517	4.8370	3.5423	3.7924	4.2841	2.1838	2.4874	2.5203	1.0933	1.7684	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.760	C1	C5	Cl7	108.892
C1	C5	C8	112.096	H2	C1	H3	108.466
H2	C1	H4	108.730	H2	C1	C5	110.151
H3	C1	H4	108.502	H3	C1	C5	111.445
H4	C1	C5	109.487	C5	C8	H9	106.457
C5	C8	H10	108.327	C5	C8	C11	115.550
H6	C5	Cl7	106.335	H6	C5	C8	108.547
Cl7	C5	C8	112.001	C8	C11	H12	110.599
C8	C11	H13	111.132	C8	C11	H14	110.852
H9	C8	H10	107.483	H9	C8	C11	108.414
H10	C8	C11	110.270	H12	C11	H13	108.301
H12	C11	H14	107.942	H13	C11	H14	107.896

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

using model chemistry: B2PLYP/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	-0.453
2	H	0.174
3	H	0.178
4	H	0.160
5	C	-0.207
6	H	0.194
7	Cl	-0.118
8	C	-0.270
9	H	0.154
10	H	0.166
11	C	-0.467
12	H	0.150
13	H	0.181
14	H	0.156

	x	y	z
x	8.089	0.347	0.050
y	0.347	8.555	0.222
z	0.050	0.222	6.513

<r²>	182.225
(<r²>)^1/2	13.499

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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