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	hartrees
Energy at 0K	-618.084785
Energy at 298.15K	-618.094585
HF Energy	-618.084785
Nuclear repulsion energy	232.492339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3025	23.30
2	A	3133	3016	27.77
3	A	3119	3002	32.34
4	A	3114	2997	38.70
5	A	3095	2978	8.92
6	A	3073	2958	4.12
7	A	3044	2930	16.80
8	A	3043	2929	44.72
9	A	3026	2912	24.22
10	A	1525	1468	5.98
11	A	1517	1460	11.11
12	A	1515	1458	0.52
13	A	1505	1448	7.52
14	A	1490	1434	0.90
15	A	1426	1373	7.47
16	A	1424	1370	2.19
17	A	1396	1343	0.41
18	A	1327	1277	11.71
19	A	1320	1270	9.62
20	A	1265	1217	18.30
21	A	1180	1136	8.24
22	A	1128	1086	2.58
23	A	1095	1054	4.10
24	A	1033	994	1.61
25	A	1003	966	8.02
26	A	968	932	6.66
27	A	846	814	9.66
28	A	792	762	11.84
29	A	600	578	31.15
30	A	451	434	1.38
31	A	380	365	2.99
32	A	316	304	1.32
33	A	247	237	0.18
34	A	226	218	0.12
35	A	207	200	1.15
36	A	112	108	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.343	1.463	-0.010
H2	-1.510	1.476	-1.092
H3	-2.290	1.237	0.485
H4	-1.016	2.462	0.303
C5	-0.270	0.443	0.360
H6	-0.137	0.407	1.445
Cl7	-0.873	-1.232	-0.070
C8	1.074	0.706	-0.324
H9	1.341	1.747	-0.096
H10	0.933	0.645	-1.410
C11	2.209	-0.222	0.118
H12	2.370	-0.160	1.201
H13	1.987	-1.264	-0.132
H14	3.145	0.055	-0.377

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0942	1.0929	1.0964	1.5262	2.1649	2.7369	2.5514	2.7003	2.7945	3.9336	4.2292	4.3057	4.7178
H2	1.0942		1.7755	1.7781	2.1704	3.0758	2.9637	2.8024	3.0318	2.6000	4.2634	4.7940	4.5444	4.9189
H3	1.0929	1.7755		1.7767	2.1743	2.4990	2.9003	3.5001	3.7129	3.7858	4.7442	4.9175	4.9928	5.6287
H4	1.0964	1.7781	1.7767		2.1535	2.5101	3.7159	2.8008	2.4958	3.1687	4.2006	4.3759	4.8054	4.8554
C5	1.5262	2.1704	2.1743	2.1535		1.0938	1.8318	1.5302	2.1224	2.1495	2.5780	2.8355	2.8720	3.5150
H6	2.1649	3.0758	2.4990	2.5101	1.0938		2.3500	2.1647	2.5217	3.0585	2.7681	2.5825	3.1292	3.7708
Cl7	2.7369	2.9637	2.9003	3.7159	1.8318	2.3500		2.7590	3.7126	2.9295	3.2491	3.6448	2.8613	4.2309
C8	2.5514	2.8024	3.5001	2.8008	1.5302	2.1647	2.7590		1.0990	1.0966	1.5322	2.1809	2.1798	2.1722
H9	2.7003	3.0318	3.7129	2.4958	2.1224	2.5217	3.7126	1.0990		1.7633	2.1631	2.5253	3.0796	2.4892
H10	2.7945	2.6000	3.7858	3.1687	2.1495	3.0585	2.9295	1.0966	1.7633		2.1714	3.0866	2.5267	2.5115
C11	3.9336	4.2634	4.7442	4.2006	2.5780	2.7681	3.2491	1.5322	2.1631	2.1714		1.0961	1.0937	1.0948
H12	4.2292	4.7940	4.9175	4.3759	2.8355	2.5825	3.6448	2.1809	2.5253	3.0866	1.0961		1.7725	1.7707
H13	4.3057	4.5444	4.9928	4.8054	2.8720	3.1292	2.8613	2.1798	3.0796	2.5267	1.0937	1.7725		1.7721
H14	4.7178	4.9189	5.6287	4.8554	3.5150	3.7708	4.2309	2.1722	2.4892	2.5115	1.0948	1.7707	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.353	C1	C5	Cl7	108.846
C1	C5	C8	113.185	H2	C1	H3	108.538
H2	C1	H4	108.522	H2	C1	C5	110.765
H3	C1	H4	108.492	H3	C1	C5	111.156
H4	C1	C5	109.299	C5	C8	H9	106.504
C5	C8	H10	108.703	C5	C8	C11	114.669
H6	C5	Cl7	104.015	H6	C5	C8	110.059
Cl7	C5	C8	109.979	C8	C11	H12	111.066
C8	C11	H13	111.122	C8	C11	H14	110.456
H9	C8	H10	106.854	H9	C8	C11	109.487
H10	C8	C11	110.281	H12	C11	H13	108.083
H12	C11	H14	107.846	H13	C11	H14	108.144

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

using model chemistry: TPSSh/6-31+G**

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	-0.603
2	H	0.171
3	H	0.177
4	H	0.157
5	C	0.052
6	H	0.197
7	Cl	-0.134
8	C	-0.214
9	H	0.153
10	H	0.168
11	C	-0.606
12	H	0.151
13	H	0.176
14	H	0.157

	x	y	z	Total
	0.900	2.201	0.394	2.411
CHELPG
AIM
ESP

	x	y	z
x	9.529	0.221	0.062
y	0.221	9.818	0.105
z	0.062	0.105	7.673

<r²>	183.281
(<r²>)^1/2	13.538

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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