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	hartrees
Energy at 0K	-617.975604
Energy at 298.15K	-617.985483
Nuclear repulsion energy	232.969411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3043	14.37
2	A	3145	3035	16.49
3	A	3131	3022	20.46
4	A	3127	3018	26.17
5	A	3092	2983	17.50
6	A	3075	2967	1.04
7	A	3047	2941	10.30
8	A	3046	2940	35.73
9	A	3030	2924	20.30
10	A	1477	1426	5.62
11	A	1467	1415	8.96
12	A	1464	1413	2.48
13	A	1455	1404	8.46
14	A	1443	1393	0.46
15	A	1399	1350	0.90
16	A	1391	1343	9.20
17	A	1380	1331	0.29
18	A	1310	1264	8.27
19	A	1302	1256	9.49
20	A	1244	1201	14.96
21	A	1172	1131	9.81
22	A	1134	1095	2.84
23	A	1085	1047	2.68
24	A	1052	1015	3.01
25	A	997	962	10.59
26	A	966	933	7.02
27	A	858	828	8.98
28	A	794	766	11.53
29	A	616	595	24.21
30	A	460	444	1.30
31	A	388	374	2.50
32	A	324	313	1.56
33	A	253	244	0.16
34	A	234	226	0.03
35	A	212	205	1.35
36	A	117	113	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-1.329	1.463	-0.010
H2	-1.499	1.479	-1.097
H3	-2.283	1.239	0.487
H4	-1.003	2.468	0.304
C5	-0.265	0.446	0.357
H6	-0.134	0.404	1.450
Cl7	-0.879	-1.225	-0.069
C8	1.075	0.697	-0.321
H9	1.347	1.745	-0.097
H10	0.933	0.642	-1.414
C11	2.202	-0.229	0.117
H12	2.381	-0.158	1.202
H13	1.968	-1.278	-0.117
H14	3.142	0.031	-0.394

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.1007	1.0989	1.1027	1.5170	2.1629	2.7265	2.5424	2.6922	2.7860	3.9174	4.2256	4.2884	4.7102
H2	1.1007		1.7837	1.7857	2.1693	3.0830	2.9593	2.8004	3.0285	2.5916	4.2533	4.7979	4.5368	4.9125
H3	1.0989	1.7837		1.7844	2.1724	2.4985	2.8904	3.4966	3.7117	3.7833	4.7339	4.9208	4.9769	5.6274
H4	1.1027	1.7857	1.7844		2.1538	2.5152	3.7148	2.8014	2.4913	3.1681	4.1930	4.3760	4.7995	4.8587
C5	1.5170	2.1693	2.1724	2.1538		1.1014	1.8306	1.5229	2.1199	2.1471	2.5690	2.8423	2.8600	3.5133
H6	2.1629	3.0830	2.4985	2.5152	1.1014		2.3494	2.1641	2.5265	3.0653	2.7632	2.5885	3.1145	3.7775
Cl7	2.7265	2.9593	2.8904	3.7148	1.8306	2.3494		2.7529	3.7123	2.9290	3.2440	3.6586	2.8478	4.2256
C8	2.5424	2.8004	3.4966	2.8014	1.5229	2.1641	2.7529		1.1058	1.1038	1.5226	2.1806	2.1766	2.1726
H9	2.6922	3.0285	3.7117	2.4913	2.1199	2.5265	3.7123	1.1058		1.7674	2.1616	2.5251	3.0860	2.4994
H10	2.7860	2.5916	3.7833	3.1681	2.1471	3.0653	2.9290	1.1038	1.7674		2.1710	3.0955	2.5378	2.5091
C11	3.9174	4.2533	4.7339	4.1930	2.5690	2.7632	3.2440	1.5226	2.1616	2.1710		1.1025	1.1001	1.1006
H12	4.2256	4.7979	4.9208	4.3760	2.8423	2.5885	3.6586	2.1806	2.5251	3.0955	1.1025		1.7791	1.7783
H13	4.2884	4.5368	4.9769	4.7995	2.8600	3.1145	2.8478	2.1766	3.0860	2.5378	1.1001	1.7791		1.7803
H14	4.7102	4.9125	5.6274	4.8587	3.5133	3.7775	4.2256	2.1726	2.4994	2.5091	1.1006	1.7783	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.381	C1	C5	Cl7	108.705
C1	C5	C8	113.512	H2	C1	H3	108.371
H2	C1	H4	108.273	H2	C1	C5	110.931
H3	C1	H4	108.288	H3	C1	C5	111.293
H4	C1	C5	109.593	C5	C8	H9	106.416
C5	C8	H10	108.606	C5	C8	C11	115.029
H6	C5	Cl7	103.701	H6	C5	C8	110.067
Cl7	C5	C8	110.013	C8	C11	H12	111.332
C8	C11	H13	111.159	C8	C11	H14	110.802
H9	C8	H10	106.236	H9	C8	C11	109.630
H10	C8	C11	110.493	H12	C11	H13	107.756
H12	C11	H14	107.640	H13	C11	H14	107.994

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.007
2	H	0.056
3	H	0.057
4	H	0.049
5	C	-0.203
6	H	0.077
7	Cl	-0.143
8	C	-0.050
9	H	0.042
10	H	0.048
11	C	-0.070
12	H	0.041
13	H	0.060
14	H	0.043

	x	y	z	Total
	0.793	2.009	0.351	2.188
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>	182.077
(<r²>)^1/2	13.494

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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