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	hartrees
Energy at 0K	-616.269358
Energy at 298.15K	-616.279566
Nuclear repulsion energy	233.567771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	2966	52.52
2	A	3252	2955	56.79
3	A	3248	2951	4.07
4	A	3232	2936	10.66
5	A	3223	2928	51.17
6	A	3199	2907	6.36
7	A	3172	2881	36.12
8	A	3166	2876	31.08
9	A	3156	2868	21.78
10	A	1624	1475	5.71
11	A	1615	1467	9.03
12	A	1613	1466	0.71
13	A	1606	1459	6.35
14	A	1597	1451	0.73
15	A	1546	1405	0.70
16	A	1541	1400	5.70
17	A	1521	1382	0.10
18	A	1440	1308	20.92
19	A	1432	1301	13.93
20	A	1375	1250	18.30
21	A	1275	1158	7.55
22	A	1213	1102	1.36
23	A	1190	1081	6.21
24	A	1099	998	2.45
25	A	1088	989	6.09
26	A	1040	945	6.75
27	A	910	826	11.90
28	A	857	779	11.98
29	A	650	591	44.22
30	A	488	444	1.97
31	A	414	376	3.43
32	A	351	319	1.30
33	A	272	247	0.20
34	A	251	228	0.09
35	A	230	209	0.85
36	A	119	108	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.302	1.481	-0.004
H2	-1.476	1.502	-1.074
H3	-2.242	1.276	0.493
H4	-0.955	2.463	0.309
C5	-0.256	0.440	0.355
H6	-0.121	0.398	1.426
Cl7	-0.908	-1.210	-0.069
C8	1.082	0.670	-0.336
H9	1.359	1.704	-0.137
H10	0.943	0.585	-1.410
C11	2.211	-0.247	0.125
H12	2.374	-0.158	1.196
H13	1.996	-1.286	-0.097
H14	3.138	0.018	-0.373

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0846	1.0830	1.0869	1.5190	2.1479	2.7210	2.5404	2.6737	2.7968	3.9177	4.2003	4.3058	4.6900
H2	1.0846		1.7592	1.7627	2.1580	3.0505	2.9474	2.7893	2.9928	2.6086	4.2536	4.7679	4.5581	4.8974
H3	1.0830	1.7592		1.7606	2.1595	2.4781	2.8774	3.4796	3.6808	3.7745	4.7211	4.8848	4.9870	5.5932
H4	1.0869	1.7627	1.7606		2.1405	2.4913	3.6925	2.7888	2.4751	3.1750	4.1713	4.3287	4.7873	4.8161
C5	1.5190	2.1580	2.1595	2.1405		1.0809	1.8240	1.5237	2.1091	2.1385	2.5714	2.8254	2.8725	3.4970
H6	2.1479	3.0505	2.4781	2.4913	1.0809		2.3327	2.1514	2.5178	3.0352	2.7473	2.5665	3.1039	3.7423
Cl7	2.7210	2.9474	2.8774	3.6925	1.8240	2.3327		2.7510	3.6927	2.9062	3.2699	3.6710	2.9044	4.2390
C8	2.5404	2.7893	3.4796	2.7888	1.5237	2.1514	2.7510		1.0888	1.0862	1.5263	2.1690	2.1720	2.1573
H9	2.6737	2.9928	3.6808	2.4751	2.1091	2.5178	3.6927	1.0888		1.7458	2.1457	2.5055	3.0573	2.4631
H10	2.7968	2.6086	3.7745	3.1750	2.1385	3.0352	2.9062	1.0862	1.7458		2.1586	3.0652	2.5165	2.4933
C11	3.9177	4.2536	4.7211	4.1713	2.5714	2.7473	3.2699	1.5263	2.1457	2.1586		1.0870	1.0834	1.0855
H12	4.2003	4.7679	4.8848	4.3287	2.8254	2.5665	3.6710	2.1690	2.5055	3.0652	1.0870		1.7566	1.7548
H13	4.3058	4.5581	4.9870	4.7873	2.8725	3.1039	2.9044	2.1720	3.0573	2.5165	1.0834	1.7566		1.7551
H14	4.6900	4.8974	5.5932	4.8161	3.4970	3.7423	4.2390	2.1573	2.4631	2.4933	1.0855	1.7548	1.7551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.273	C1	C5	Cl7	108.625
C1	C5	C8	113.217	H2	C1	H3	108.503
H2	C1	H4	108.535	H2	C1	C5	110.862
H3	C1	H4	108.461	H3	C1	C5	111.078
H4	C1	C5	109.332	C5	C8	H9	106.479
C5	C8	H10	108.890	C5	C8	C11	114.929
H6	C5	Cl7	103.885	H6	C5	C8	110.223
Cl7	C5	C8	110.198	C8	C11	H12	111.079
C8	C11	H13	111.532	C8	C11	H14	110.238
H9	C8	H10	106.765	H9	C8	C11	109.122
H10	C8	C11	110.287	H12	C11	H13	108.062
H12	C11	H14	107.757	H13	C11	H14	108.035

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

using model chemistry: HF/6-311G**

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	-0.185
2	H	0.109
3	H	0.119
4	H	0.095
5	C	-0.227
6	H	0.151
7	Cl	-0.170
8	C	-0.171
9	H	0.097
10	H	0.113
11	C	-0.228
12	H	0.085
13	H	0.119
14	H	0.095

	x	y	z	Total
	1.048	2.350	0.418	2.606
CHELPG
AIM
ESP

	x	y	z
x	8.424	0.382	0.080
y	0.382	9.023	0.242
z	0.080	0.242	6.711

<r²>	182.652
(<r²>)^1/2	13.515

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

using model chemistry: HF/6-311G**

States and conformations

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