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	hartrees
Energy at 0K	-614.674245
Energy at 298.15K	-614.684221
HF Energy	-614.674245
Nuclear repulsion energy	231.709090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3062	14.48
2	A	3165	3048	14.28
3	A	3158	3042	12.30
4	A	3148	3032	16.33
5	A	3143	3027	3.16
6	A	3114	3000	1.68
7	A	3073	2960	15.32
8	A	3071	2958	15.82
9	A	3057	2945	10.09
10	A	1569	1511	10.17
11	A	1561	1504	14.88
12	A	1557	1499	4.10
13	A	1547	1490	12.04
14	A	1524	1468	3.98
15	A	1464	1411	13.77
16	A	1462	1408	19.35
17	A	1415	1363	1.12
18	A	1364	1314	5.57
19	A	1355	1305	9.05
20	A	1273	1227	20.06
21	A	1212	1167	14.50
22	A	1151	1109	3.90
23	A	1116	1075	1.50
24	A	1052	1013	3.30
25	A	1045	1007	15.52
26	A	1008	971	14.23
27	A	869	837	8.26
28	A	823	793	19.48
29	A	590	568	29.65
30	A	471	454	1.33
31	A	383	369	3.44
32	A	326	314	2.08
33	A	260	251	0.22
34	A	241	232	0.06
35	A	224	216	1.73
36	A	126	121	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	-1.318	1.483	-0.022
H2	-1.473	1.459	-1.105
H3	-2.274	1.285	0.474
H4	-0.971	2.481	0.268
C5	-0.264	0.443	0.374
H6	-0.122	0.458	1.458
Cl7	-0.894	-1.230	-0.068
C8	1.084	0.716	-0.311
H9	1.378	1.738	-0.043
H10	0.930	0.676	-1.396
C11	2.208	-0.257	0.105
H12	2.374	-0.208	1.188
H13	1.940	-1.283	-0.159
H14	3.148	-0.005	-0.398

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0944	1.0947	1.0958	1.5326	2.1611	2.7472	2.5384	2.7087	2.7558	3.9344	4.2373	4.2762	4.7225
H2	1.0944		1.7790	1.7839	2.1631	3.0651	2.9402	2.7785	3.0553	2.5438	4.2379	4.7783	4.4788	4.8982
H3	1.0947	1.7790		1.7808	2.1809	2.5060	2.9196	3.4950	3.7164	3.7591	4.7540	4.9334	4.9747	5.6407
H4	1.0958	1.7839	1.7808		2.1598	2.4957	3.7279	2.7708	2.4841	3.1055	4.1992	4.3896	4.7778	4.8574
C5	1.5326	2.1631	2.1809	2.1598		1.0938	1.8420	1.5365	2.1325	2.1474	2.5836	2.8365	2.8499	3.5268
H6	2.1611	3.0651	2.5060	2.4957	1.0938		2.4034	2.1568	2.4784	3.0496	2.7880	2.5978	3.1466	3.7888
Cl7	2.7472	2.9402	2.9196	3.7279	1.8420	2.4034		2.7854	3.7381	2.9533	3.2557	3.6466	2.8353	4.2357
C8	2.5384	2.7785	3.4950	2.7708	1.5365	2.1568	2.7854		1.0968	1.0965	1.5438	2.1825	2.1797	2.1878
H9	2.7087	3.0553	3.7164	2.4841	2.1325	2.4784	3.7381	1.0968		1.7777	2.1655	2.5085	3.0748	2.5092
H10	2.7558	2.5438	3.7591	3.1055	2.1474	3.0496	2.9533	1.0965	1.7777		2.1814	3.0889	2.5271	2.5254
C11	3.9344	4.2379	4.7540	4.1992	2.5836	2.7880	3.2557	1.5438	2.1655	2.1814		1.0958	1.0933	1.0953
H12	4.2373	4.7783	4.9334	4.3896	2.8365	2.5978	3.6466	2.1825	2.5085	3.0889	1.0958		1.7769	1.7764
H13	4.2762	4.4788	4.9747	4.7778	2.8499	3.1466	2.8353	2.1797	3.0748	2.5271	1.0933	1.7769		1.7743
H14	4.7225	4.8982	5.6407	4.8574	3.5268	3.7888	4.2357	2.1878	2.5092	2.5254	1.0953	1.7764	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.610	C1	C5	Cl7	108.645
C1	C5	C8	111.599	H2	C1	H3	108.712
H2	C1	H4	109.071	H2	C1	C5	109.729
H3	C1	H4	108.779	H3	C1	C5	111.122
H4	C1	C5	109.392	C5	C8	H9	106.964
C5	C8	H10	108.122	C5	C8	C11	114.010
H6	C5	Cl7	107.133	H6	C5	C8	109.006
Cl7	C5	C8	110.741	C8	C11	H12	110.398
C8	C11	H13	110.321	C8	C11	H14	110.843
H9	C8	H10	108.284	H9	C8	C11	109.009
H10	C8	C11	110.263	H12	C11	H13	108.534
H12	C11	H14	108.336	H13	C11	H14	108.335

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

using model chemistry: HSEh1PBE/3-21G

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	-0.601
2	H	0.239
3	H	0.243
4	H	0.226
5	C	-0.415
6	H	0.276
7	Cl	-0.068
8	C	-0.421
9	H	0.231
10	H	0.241
11	C	-0.627
12	H	0.211
13	H	0.246
14	H	0.218

	x	y	z	Total
	1.013	2.581	0.430	2.805
CHELPG
AIM
ESP

	x	y	z
x	7.541	0.482	0.082
y	0.482	8.424	0.302
z	0.082	0.302	5.947

<r²>	182.954
(<r²>)^1/2	13.526

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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