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	hartrees
Energy at 0K	-617.948810
Energy at 298.15K	-617.958686
Nuclear repulsion energy	233.169351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3025	18.36
2	A	3153	3017	22.10
3	A	3140	3004	26.28
4	A	3134	2999	30.58
5	A	3107	2973	14.30
6	A	3089	2955	1.89
7	A	3062	2930	15.58
8	A	3062	2929	30.06
9	A	3043	2911	19.43
10	A	1531	1465	6.92
11	A	1523	1457	11.13
12	A	1521	1455	0.72
13	A	1511	1446	7.59
14	A	1497	1433	0.82
15	A	1438	1375	6.80
16	A	1434	1372	5.95
17	A	1411	1350	0.38
18	A	1340	1282	18.07
19	A	1333	1275	5.63
20	A	1280	1224	14.49
21	A	1191	1140	7.61
22	A	1142	1093	2.70
23	A	1108	1060	4.49
24	A	1054	1008	1.84
25	A	1015	971	11.29
26	A	982	939	7.76
27	A	862	825	9.63
28	A	804	769	12.79
29	A	621	594	25.51
30	A	461	441	1.40
31	A	390	373	2.50
32	A	326	312	1.37
33	A	254	243	0.20
34	A	233	223	0.07
35	A	215	206	1.20
36	A	115	110	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.325	1.466	-0.009
H2	-1.496	1.480	-1.091
H3	-2.275	1.248	0.487
H4	-0.994	2.464	0.302
C5	-0.265	0.442	0.357
H6	-0.132	0.406	1.444
Cl7	-0.884	-1.223	-0.069
C8	1.076	0.694	-0.323
H9	1.348	1.736	-0.098
H10	0.936	0.637	-1.410
C11	2.205	-0.232	0.118
H12	2.374	-0.165	1.199
H13	1.977	-1.275	-0.123
H14	3.141	0.035	-0.384

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0950	1.0936	1.0971	1.5191	2.1583	2.7250	2.5419	2.6886	2.7862	3.9191	4.2199	4.2930	4.7050
H2	1.0950		1.7749	1.7773	2.1660	3.0722	2.9538	2.7972	3.0232	2.5940	4.2530	4.7886	4.5377	4.9084
H3	1.0936	1.7749		1.7761	2.1702	2.4938	2.8899	3.4922	3.7026	3.7796	4.7326	4.9116	4.9822	5.6185
H4	1.0971	1.7773	1.7761		2.1507	2.5067	3.7072	2.7944	2.4851	3.1614	4.1876	4.3663	4.7948	4.8447
C5	1.5191	2.1660	2.1702	2.1507		1.0950	1.8264	1.5245	2.1176	2.1454	2.5708	2.8358	2.8642	3.5091
H6	2.1583	3.0722	2.4938	2.5067	1.0950		2.3468	2.1591	2.5172	3.0554	2.7611	2.5819	3.1190	3.7667
Cl7	2.7250	2.9538	2.8899	3.7072	1.8264	2.3468		2.7532	3.7064	2.9269	3.2487	3.6527	2.8618	4.2284
C8	2.5419	2.7972	3.4922	2.7944	1.5245	2.1591	2.7532		1.1000	1.0976	1.5249	2.1770	2.1747	2.1684
H9	2.6886	3.0232	3.7026	2.4851	2.1176	2.5172	3.7064	1.1000		1.7603	2.1575	2.5202	3.0763	2.4882
H10	2.7862	2.5940	3.7796	3.1614	2.1454	3.0554	2.9269	1.0976	1.7603		2.1673	3.0851	2.5286	2.5053
C11	3.9191	4.2530	4.7326	4.1876	2.5708	2.7611	3.2487	1.5249	2.1575	2.1673		1.0967	1.0942	1.0953
H12	4.2199	4.7886	4.9116	4.3663	2.8358	2.5819	3.6527	2.1770	2.5202	3.0851	1.0967		1.7715	1.7702
H13	4.2930	4.5377	4.9822	4.7948	2.8642	3.1190	2.8618	2.1747	3.0763	2.5286	1.0942	1.7715		1.7715
H14	4.7050	4.9084	5.6185	4.8447	3.5091	3.7667	4.2284	2.1684	2.4882	2.5053	1.0953	1.7702	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.248	C1	C5	Cl7	108.739
C1	C5	C8	113.260	H2	C1	H3	108.391
H2	C1	H4	108.348	H2	C1	C5	110.866
H3	C1	H4	108.339	H3	C1	C5	111.287
H4	C1	C5	109.526	C5	C8	H9	106.455
C5	C8	H10	108.712	C5	C8	C11	114.927
H6	C5	Cl7	104.079	H6	C5	C8	109.938
Cl7	C5	C8	110.174	C8	C11	H12	111.231
C8	C11	H13	111.193	C8	C11	H14	110.633
H9	C8	H10	106.452	H9	C8	C11	109.491
H10	C8	C11	110.405	H12	C11	H13	107.907
H12	C11	H14	107.718	H13	C11	H14	108.013

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.500	-0.470
2	H	0.189	0.139
3	H	0.193	0.146
4	H	0.176	0.137
5	C	-0.243	0.087
6	H	0.209	0.105
7	Cl	-0.096	-0.210
8	C	-0.299	0.043
9	H	0.170	0.039
10	H	0.181	0.049
11	C	-0.513	-0.347
12	H	0.166	0.087
13	H	0.195	0.096
14	H	0.172	0.100

	x	y	z	Total
	0.862	2.101	0.371	2.301
CHELPG
AIM
ESP	0.874	2.169	0.420	2.376

	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>	181.934
(<r²>)^1/2	13.488

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

using model chemistry: B3PW91/6-31G*

States and conformations

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