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	hartrees
Energy at 0K	-617.643142
Energy at 298.15K	-617.652885
Nuclear repulsion energy	231.782412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3061	13.69
2	A	3070	3052	14.88
3	A	3055	3037	25.35
4	A	3053	3035	19.37
5	A	3010	2993	20.31
6	A	2994	2976	0.58
7	A	2974	2957	19.25
8	A	2973	2955	25.19
9	A	2953	2936	20.27
10	A	1430	1422	5.28
11	A	1419	1410	8.00
12	A	1416	1408	2.46
13	A	1406	1398	7.72
14	A	1392	1384	0.41
15	A	1348	1340	1.41
16	A	1342	1334	8.53
17	A	1333	1325	0.42
18	A	1267	1259	7.61
19	A	1258	1251	8.49
20	A	1200	1193	14.56
21	A	1135	1128	10.82
22	A	1102	1096	3.33
23	A	1050	1044	1.43
24	A	1024	1018	3.67
25	A	965	959	10.29
26	A	937	931	6.91
27	A	832	827	8.39
28	A	770	765	11.32
29	A	593	590	23.70
30	A	449	447	1.25
31	A	377	375	2.66
32	A	316	314	1.68
33	A	248	246	0.16
34	A	230	228	0.03
35	A	207	206	1.46
36	A	118	117	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.337	1.468	-0.011
H2	-1.506	1.483	-1.107
H3	-2.298	1.241	0.487
H4	-1.012	2.482	0.304
C5	-0.266	0.451	0.359
H6	-0.135	0.407	1.461
Cl7	-0.880	-1.234	-0.070
C8	1.080	0.704	-0.320
H9	1.353	1.759	-0.090
H10	0.934	0.654	-1.421
C11	2.209	-0.230	0.115
H12	2.391	-0.160	1.208
H13	1.963	-1.284	-0.118
H14	3.156	0.026	-0.400

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.1085	1.1064	1.1105	1.5224	2.1763	2.7412	2.5532	2.7071	2.7945	3.9331	4.2465	4.2987	4.7344
H2	1.1085		1.7961	1.7979	2.1793	3.1026	2.9748	2.8122	3.0468	2.5958	4.2687	4.8207	4.5463	4.9345
H3	1.1064	1.7961		1.7970	2.1840	2.5149	2.9065	3.5144	3.7332	3.7993	4.7554	4.9468	4.9906	5.6577
H4	1.1105	1.7979	1.7970		2.1642	2.5321	3.7374	2.8154	2.5046	3.1791	4.2144	4.4018	4.8184	4.8886
C5	1.5224	2.1793	2.1840	2.1642		1.1098	1.8443	1.5287	2.1296	2.1570	2.5783	2.8554	2.8655	3.5307
H6	2.1763	3.1026	2.5149	2.5321	1.1098		2.3646	2.1758	2.5388	3.0835	2.7759	2.6006	3.1235	3.7991
Cl7	2.7412	2.9748	2.9065	3.7374	1.8443	2.3646		2.7676	3.7346	2.9467	3.2532	3.6723	2.8442	4.2405
C8	2.5532	2.8122	3.5144	2.8154	1.5287	2.1758	2.7676		1.1140	1.1117	1.5285	2.1914	2.1853	2.1854
H9	2.7071	3.0468	3.7332	2.5046	2.1296	2.5388	3.7346	1.1140		1.7802	2.1745	2.5385	3.1040	2.5197
H10	2.7945	2.5958	3.7993	3.1791	2.1570	3.0835	2.9467	1.1117	1.7802		2.1834	3.1144	2.5524	2.5244
C11	3.9331	4.2687	4.7554	4.2144	2.5783	2.7759	3.2532	1.5285	2.1745	2.1834		1.1102	1.1078	1.1080
H12	4.2465	4.8207	4.9468	4.4018	2.8554	2.6006	3.6723	2.1914	2.5385	3.1144	1.1102		1.7910	1.7907
H13	4.2987	4.5463	4.9906	4.8184	2.8655	3.1235	2.8442	2.1853	3.1040	2.5524	1.1078	1.7910		1.7935
H14	4.7344	4.9345	5.6577	4.8886	3.5307	3.7991	4.2405	2.1854	2.5197	2.5244	1.1080	1.7907	1.7935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.561	C1	C5	Cl7	108.643
C1	C5	C8	113.613	H2	C1	H3	108.376
H2	C1	H4	108.232	H2	C1	C5	110.883
H3	C1	H4	108.305	H3	C1	C5	111.382
H4	C1	C5	109.571	C5	C8	H9	106.322
C5	C8	H10	108.520	C5	C8	C11	114.990
H6	C5	Cl7	103.533	H6	C5	C8	110.085
Cl7	C5	C8	109.919	C8	C11	H12	111.310
C8	C11	H13	110.970	C8	C11	H14	110.968
H9	C8	H10	106.230	H9	C8	C11	109.759
H10	C8	C11	110.584	H12	C11	H13	107.699
H12	C11	H14	107.662	H13	C11	H14	108.078

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

using model chemistry: PBEPBE/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	0.018
2	H	0.045
3	H	0.045
4	H	0.038
5	C	-0.187
6	H	0.063
7	Cl	-0.131
8	C	-0.020
9	H	0.030
10	H	0.034
11	C	-0.045
12	H	0.031
13	H	0.048
14	H	0.031

	x	y	z	Total
	0.749	1.930	0.336	2.097
CHELPG
AIM
ESP

	x	y	z
x	9.188	0.122	0.037
y	0.122	9.385	0.153
z	0.037	0.153	7.102

<r²>	183.667
(<r²>)^1/2	13.552

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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