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	hartrees
Energy at 0K	-617.935191
Energy at 298.15K	-617.944883
Nuclear repulsion energy	229.999340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3043	21.74
2	A	3059	3035	23.31
3	A	3041	3018	32.37
4	A	3036	3013	33.42
5	A	3014	2991	12.08
6	A	2992	2969	5.16
7	A	2974	2951	20.91
8	A	2971	2948	27.15
9	A	2944	2921	20.78
10	A	1486	1474	4.59
11	A	1476	1465	6.46
12	A	1475	1463	0.88
13	A	1463	1452	4.72
14	A	1449	1437	0.33
15	A	1390	1379	3.23
16	A	1386	1376	2.10
17	A	1361	1350	0.30
18	A	1297	1287	9.47
19	A	1287	1277	13.46
20	A	1228	1218	19.58
21	A	1146	1137	9.53
22	A	1093	1085	3.61
23	A	1064	1056	3.00
24	A	1000	992	1.02
25	A	981	973	7.81
26	A	945	938	8.38
27	A	819	813	7.05
28	A	777	771	13.46
29	A	560	555	30.52
30	A	446	442	1.62
31	A	372	369	4.14
32	A	314	312	1.95
33	A	245	243	0.21
34	A	227	225	0.08
35	A	208	206	1.50
36	A	113	112	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.314	1.509	-0.010
H2	-1.486	1.528	-1.097
H3	-2.270	1.303	0.491
H4	-0.967	2.508	0.304
C5	-0.255	0.465	0.360
H6	-0.126	0.414	1.452
Cl7	-0.921	-1.235	-0.069
C8	1.103	0.687	-0.328
H9	1.393	1.732	-0.106
H10	0.961	0.629	-1.421
C11	2.230	-0.262	0.120
H12	2.402	-0.194	1.207
H13	1.985	-1.308	-0.119
H14	3.175	-0.008	-0.386

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.1007	1.0991	1.1036	1.5322	2.1785	2.7722	2.5719	2.7176	2.8179	3.9635	4.2641	4.3390	4.7525
H2	1.1007		1.7847	1.7865	2.1839	3.0964	3.0018	2.8284	3.0515	2.6274	4.3005	4.8360	4.5881	4.9587
H3	1.0991	1.7847		1.7853	2.1869	2.5127	2.9283	3.5252	3.7364	3.8146	4.7790	4.9580	5.0296	5.6687
H4	1.1036	1.7865	1.7853		2.1646	2.5319	3.7620	2.8279	2.5176	3.1975	4.2341	4.4115	4.8430	4.8947
C5	1.5322	2.1839	2.1869	2.1646		1.1007	1.8756	1.5381	2.1304	2.1627	2.5998	2.8649	2.8963	3.5412
H6	2.1785	3.0964	2.5127	2.5319	1.1007		2.3803	2.1801	2.5442	3.0793	2.7896	2.6112	3.1446	3.8011
Cl7	2.7722	3.0018	2.9283	3.7620	1.8756	2.3803		2.8033	3.7631	2.9739	3.3030	3.7087	2.9077	4.2872
C8	2.5719	2.8284	3.5252	2.8279	1.5381	2.1801	2.8033		1.1068	1.1036	1.5404	2.1954	2.1917	2.1863
H9	2.7176	3.0515	3.7364	2.5176	2.1304	2.5442	3.7631	1.1068		1.7698	2.1749	2.5399	3.0972	2.5062
H10	2.8179	2.6274	3.8146	3.1975	2.1627	3.0793	2.9739	1.1036	1.7698		2.1858	3.1076	2.5487	2.5253
C11	3.9635	4.3005	4.7790	4.2341	2.5998	2.7896	3.3030	1.5404	2.1749	2.1858		1.1028	1.0997	1.1012
H12	4.2641	4.8360	4.9580	4.4115	2.8649	2.6112	3.7087	2.1954	2.5399	3.1076	1.1028		1.7809	1.7797
H13	4.3390	4.5881	5.0296	4.8430	2.8963	3.1446	2.9077	2.1917	3.0972	2.5487	1.0997	1.7809		1.7818
H14	4.7525	4.9587	5.6687	4.8947	3.5412	3.8011	4.2872	2.1863	2.5062	2.5253	1.1012	1.7797	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.597	C1	C5	Cl7	108.457
C1	C5	C8	113.788	H2	C1	H3	108.447
H2	C1	H4	108.287	H2	C1	C5	111.029
H3	C1	H4	108.294	H3	C1	C5	111.358
H4	C1	C5	109.335	C5	C8	H9	106.168
C5	C8	H10	108.795	C5	C8	C11	115.240
H6	C5	Cl7	103.111	H6	C5	C8	110.318
Cl7	C5	C8	110.019	C8	C11	H12	111.236
C8	C11	H13	111.130	C8	C11	H14	110.609
H9	C8	H10	106.387	H9	C8	C11	109.387
H10	C8	C11	110.426	H12	C11	H13	107.915
H12	C11	H14	107.704	H13	C11	H14	108.106

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

using model chemistry: BLYP/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
1	C	-0.269
2	H	0.114
3	H	0.113
4	H	0.099
5	C	-0.134
6	H	0.128
7	Cl	-0.128
8	C	-0.128
9	H	0.090
10	H	0.101
11	C	-0.289
12	H	0.091
13	H	0.120
14	H	0.092

	x	y	z	Total
	0.910	2.125	0.362	2.340
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>	186.678
(<r²>)^1/2	13.663

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

using model chemistry: BLYP/6-31G**

States and conformations

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