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	hartrees
Energy at 0K	-617.813288
Energy at 298.15K	-617.823192
HF Energy	-617.813288
Nuclear repulsion energy	234.602543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3022	16.41
2	A	3135	3013	20.13
3	A	3123	3002	28.27
4	A	3120	2998	22.82
5	A	3092	2972	10.41
6	A	3071	2952	2.29
7	A	3049	2931	14.85
8	A	3049	2930	29.39
9	A	3032	2914	17.85
10	A	1501	1442	6.62
11	A	1492	1434	11.01
12	A	1490	1432	0.94
13	A	1480	1422	10.10
14	A	1467	1410	1.09
15	A	1411	1356	6.88
16	A	1407	1353	7.96
17	A	1394	1340	0.72
18	A	1325	1273	6.36
19	A	1316	1265	9.80
20	A	1261	1212	12.37
21	A	1184	1138	7.92
22	A	1140	1095	2.21
23	A	1096	1053	3.67
24	A	1052	1011	2.53
25	A	1006	967	9.49
26	A	974	936	6.40
27	A	861	828	8.95
28	A	796	765	11.09
29	A	625	601	21.24
30	A	462	444	1.15
31	A	389	373	2.18
32	A	324	311	1.26
33	A	250	240	0.12
34	A	231	222	0.05
35	A	212	204	1.11
36	A	116	112	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.325	1.453	-0.011
H2	-1.492	1.454	-1.088
H3	-2.274	1.248	0.486
H4	-0.980	2.443	0.292
C5	-0.272	0.414	0.353
H6	-0.133	0.412	1.435
Cl7	-0.886	-1.206	-0.069
C8	1.075	0.695	-0.314
H9	1.343	1.723	-0.056
H10	0.936	0.654	-1.397
C11	2.216	-0.233	0.112
H12	2.371	-0.180	1.191
H13	1.991	-1.265	-0.151
H14	3.150	0.045	-0.378

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0900	1.0902	1.0917	1.5235	2.1440	2.6961	2.5354	2.6829	2.7698	3.9239	4.2162	4.2908	4.7058
H2	1.0900		1.7695	1.7736	2.1558	3.0497	2.9128	2.7866	3.0295	2.5749	4.2466	4.7738	4.5177	4.9028
H3	1.0902	1.7695		1.7720	2.1725	2.4865	2.8736	3.4873	3.6884	3.7682	4.7424	4.9106	4.9917	5.6223
H4	1.0917	1.7736	1.7720		2.1500	2.4800	3.6688	2.7654	2.4577	3.1186	4.1725	4.3500	4.7730	4.8226
C5	1.5235	2.1558	2.1725	2.1500		1.0909	1.7839	1.5296	2.1189	2.1400	2.5820	2.8358	2.8635	3.5187
H6	2.1440	3.0497	2.4865	2.4800	1.0909		2.3345	2.1451	2.4744	3.0368	2.7723	2.5852	3.1376	3.7685
Cl7	2.6961	2.9128	2.8736	3.6688	1.7839	2.3345		2.7431	3.6813	2.9231	3.2562	3.6403	2.8797	4.2373
C8	2.5354	2.7866	3.4873	2.7654	1.5296	2.1451	2.7431		1.0927	1.0922	1.5311	2.1705	2.1704	2.1752
H9	2.6829	3.0295	3.6884	2.4577	2.1189	2.4744	3.6813	1.0927		1.7623	2.1479	2.4962	3.0589	2.4859
H10	2.7698	2.5749	3.7682	3.1186	2.1400	3.0368	2.9231	1.0922	1.7623		2.1681	3.0742	2.5200	2.5122
C11	3.9239	4.2466	4.7424	4.1725	2.5820	2.7723	3.2562	1.5311	2.1479	2.1681		1.0913	1.0885	1.0909
H12	4.2162	4.7738	4.9106	4.3500	2.8358	2.5852	3.6403	2.1705	2.4962	3.0742	1.0913		1.7667	1.7656
H13	4.2908	4.5177	4.9917	4.7730	2.8635	3.1376	2.8797	2.1704	3.0589	2.5200	1.0885	1.7667		1.7639
H14	4.7058	4.9028	5.6223	4.8226	3.5187	3.7685	4.2373	2.1752	2.4859	2.5122	1.0909	1.7656	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.062	C1	C5	Cl7	108.953
C1	C5	C8	112.286	H2	C1	H3	108.513
H2	C1	H4	108.772	H2	C1	C5	110.047
H3	C1	H4	108.606	H3	C1	C5	111.366
H4	C1	C5	109.482	C5	C8	H9	106.617
C5	C8	H10	108.254	C5	C8	C11	115.042
H6	C5	Cl7	106.070	H6	C5	C8	108.729
Cl7	C5	C8	111.526	C8	C11	H12	110.601
C8	C11	H13	110.763	C8	C11	H14	111.000
H9	C8	H10	107.528	H9	C8	C11	108.742
H10	C8	C11	110.351	H12	C11	H13	108.289
H12	C11	H14	108.016	H13	C11	H14	108.064

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.270
2	H	0.106
3	H	0.114
4	H	0.094
5	C	-0.021
6	H	0.119
7	Cl	-0.192
8	C	-0.149
9	H	0.091
10	H	0.102
11	C	-0.296
12	H	0.089
13	H	0.111
14	H	0.101

	x	y	z	Total
	0.784	1.994	0.361	2.172
CHELPG
AIM
ESP

	x	y	z
x	9.756	0.097	0.051
y	0.097	9.857	0.124
z	0.051	0.124	7.660

<r²>	180.141
(<r²>)^1/2	13.422

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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