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	hartrees
Energy at 0K	-617.964178
Energy at 298.15K	-617.974045
Nuclear repulsion energy	233.134780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3029	17.23
2	A	3145	3020	19.75
3	A	3133	3008	24.83
4	A	3128	3003	30.81
5	A	3101	2977	13.33
6	A	3083	2960	1.92
7	A	3053	2931	21.85
8	A	3052	2930	30.89
9	A	3036	2915	18.39
10	A	1506	1446	8.01
11	A	1498	1438	14.25
12	A	1496	1436	0.63
13	A	1487	1427	10.04
14	A	1473	1415	1.24
15	A	1417	1360	8.44
16	A	1414	1357	7.72
17	A	1393	1338	0.66
18	A	1323	1271	16.43
19	A	1316	1264	5.42
20	A	1265	1214	14.81
21	A	1180	1133	7.65
22	A	1134	1089	2.31
23	A	1096	1052	4.59
24	A	1047	1005	2.03
25	A	1005	965	10.95
26	A	973	934	7.53
27	A	856	822	10.00
28	A	797	766	12.53
29	A	617	592	26.36
30	A	461	443	1.41
31	A	389	374	2.55
32	A	326	313	1.28
33	A	251	241	0.17
34	A	232	222	0.09
35	A	213	204	1.09
36	A	114	109	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.324	1.468	-0.009
H2	-1.495	1.485	-1.089
H3	-2.273	1.252	0.487
H4	-0.991	2.465	0.304
C5	-0.264	0.442	0.356
H6	-0.131	0.404	1.442
Cl7	-0.886	-1.223	-0.069
C8	1.077	0.692	-0.324
H9	1.348	1.734	-0.102
H10	0.936	0.632	-1.411
C11	2.206	-0.233	0.118
H12	2.375	-0.165	1.199
H13	1.981	-1.276	-0.122
H14	3.142	0.035	-0.382

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0944	1.0928	1.0964	1.5188	2.1584	2.7265	2.5420	2.6861	2.7877	3.9198	4.2192	4.2962	4.7048
H2	1.0944		1.7737	1.7764	2.1656	3.0718	2.9564	2.7972	3.0191	2.5960	4.2545	4.7884	4.5422	4.9092
H3	1.0928	1.7737		1.7747	2.1696	2.4937	2.8907	3.4916	3.7001	3.7797	4.7329	4.9107	4.9852	5.6178
H4	1.0964	1.7764	1.7747		2.1495	2.5062	3.7076	2.7947	2.4834	3.1642	4.1868	4.3638	4.7959	4.8431
C5	1.5188	2.1656	2.1696	2.1495		1.0948	1.8274	1.5242	2.1160	2.1447	2.5718	2.8360	2.8671	3.5091
H6	2.1584	3.0718	2.4937	2.5062	1.0948		2.3454	2.1590	2.5183	3.0546	2.7605	2.5811	3.1190	3.7653
Cl7	2.7265	2.9564	2.8907	3.7076	1.8274	2.3454		2.7534	3.7056	2.9254	3.2516	3.6548	2.8673	4.2308
C8	2.5420	2.7972	3.4916	2.7947	1.5242	2.1590	2.7534		1.0994	1.0973	1.5251	2.1770	2.1748	2.1683
H9	2.6861	3.0191	3.7001	2.4834	2.1160	2.5183	3.7056	1.0994		1.7595	2.1572	2.5209	3.0756	2.4872
H10	2.7877	2.5960	3.7797	3.1642	2.1447	3.0546	2.9254	1.0973	1.7595		2.1672	3.0846	2.5279	2.5060
C11	3.9198	4.2545	4.7329	4.1868	2.5718	2.7605	3.2516	1.5251	2.1572	2.1672		1.0960	1.0936	1.0945
H12	4.2192	4.7884	4.9107	4.3638	2.8360	2.5811	3.6548	2.1770	2.5209	3.0846	1.0960		1.7703	1.7687
H13	4.2962	4.5422	4.9852	4.7959	2.8671	3.1190	2.8673	2.1748	3.0756	2.5279	1.0936	1.7703		1.7699
H14	4.7048	4.9092	5.6178	4.8431	3.5091	3.7653	4.2308	2.1683	2.4872	2.5060	1.0945	1.7687	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.293	C1	C5	Cl7	108.786
C1	C5	C8	113.308	H2	C1	H3	108.383
H2	C1	H4	108.359	H2	C1	C5	110.892
H3	C1	H4	108.323	H3	C1	C5	111.304
H4	C1	C5	109.494	C5	C8	H9	106.391
C5	C8	H10	108.701	C5	C8	C11	115.000
H6	C5	Cl7	103.923	H6	C5	C8	109.968
Cl7	C5	C8	110.143	C8	C11	H12	111.254
C8	C11	H13	111.226	C8	C11	H14	110.653
H9	C8	H10	106.450	H9	C8	C11	109.491
H10	C8	C11	110.402	H12	C11	H13	107.894
H12	C11	H14	107.692	H13	C11	H14	107.972

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

using model chemistry: B3PW91/6-31+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	-0.611
2	H	0.179
3	H	0.183
4	H	0.165
5	C	0.006
6	H	0.201
7	Cl	-0.120
8	C	-0.214
9	H	0.160
10	H	0.175
11	C	-0.629
12	H	0.159
13	H	0.183
14	H	0.165

	x	y	z	Total
	0.891	2.147	0.385	2.357
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	182.446
(<r²>)^1/2	13.507

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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