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	hartrees
Energy at 0K	-618.152684
Energy at 298.15K	-618.162538
HF Energy	-618.152684
Nuclear repulsion energy	233.142191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3004	20.02
2	A	3112	2996	23.00
3	A	3098	2983	30.89
4	A	3093	2977	29.00
5	A	3076	2961	5.50
6	A	3051	2937	5.21
7	A	3034	2920	14.80
8	A	3033	2920	33.61
9	A	3012	2900	18.78
10	A	1508	1452	6.09
11	A	1500	1444	9.47
12	A	1498	1442	1.02
13	A	1488	1432	8.98
14	A	1476	1421	0.94
15	A	1419	1366	7.68
16	A	1417	1364	2.98
17	A	1395	1343	0.60
18	A	1333	1284	4.82
19	A	1320	1271	11.59
20	A	1263	1216	14.30
21	A	1179	1135	7.74
22	A	1126	1084	2.43
23	A	1096	1055	3.71
24	A	1032	993	1.09
25	A	1009	971	7.30
26	A	973	937	6.78
27	A	848	816	7.98
28	A	799	769	11.10
29	A	600	577	25.34
30	A	460	443	1.27
31	A	386	371	2.81
32	A	324	312	1.42
33	A	248	239	0.14
34	A	231	223	0.06
35	A	211	204	1.07
36	A	114	110	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.299	1.488	-0.005
H2	-1.476	1.506	-1.080
H3	-2.246	1.291	0.495
H4	-0.948	2.476	0.302
C5	-0.257	0.441	0.351
H6	-0.121	0.404	1.432
Cl7	-0.914	-1.213	-0.069
C8	1.089	0.674	-0.329
H9	1.371	1.710	-0.117
H10	0.950	0.607	-1.410
C11	2.215	-0.254	0.121
H12	2.379	-0.180	1.198
H13	1.986	-1.293	-0.112
H14	3.151	0.005	-0.374

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0901	1.0886	1.0926	1.5196	2.1509	2.7296	2.5438	2.6819	2.7946	3.9241	4.2141	4.3058	4.7053
H2	1.0901		1.7665	1.7698	2.1607	3.0594	2.9549	2.7996	3.0132	2.6083	4.2620	4.7850	4.5561	4.9155
H3	1.0886	1.7665		1.7684	2.1673	2.4852	2.8920	3.4899	3.6921	3.7829	4.7352	4.9034	4.9954	5.6154
H4	1.0926	1.7698	1.7684		2.1499	2.5007	3.7082	2.7919	2.4777	3.1666	4.1820	4.3504	4.7943	4.8336
C5	1.5196	2.1607	2.1673	2.1499		1.0898	1.8283	1.5258	2.1171	2.1417	2.5781	2.8376	2.8730	3.5116
H6	2.1509	3.0594	2.4852	2.5007	1.0898		2.3441	2.1530	2.5160	3.0438	2.7580	2.5778	3.1152	3.7586
Cl7	2.7296	2.9549	2.8920	3.7082	1.8283	2.3441		2.7634	3.7107	2.9296	3.2773	3.6757	2.9011	4.2539
C8	2.5438	2.7996	3.4899	2.7919	1.5258	2.1530	2.7634		1.0953	1.0928	1.5266	2.1736	2.1723	2.1682
H9	2.6819	3.0132	3.6921	2.4777	2.1171	2.5160	3.7107	1.0953		1.7522	2.1512	2.5138	3.0656	2.4784
H10	2.7946	2.6083	3.7829	3.1666	2.1417	3.0438	2.9296	1.0928	1.7522		2.1651	3.0769	2.5234	2.5062
C11	3.9241	4.2620	4.7352	4.1820	2.5781	2.7580	3.2773	1.5266	2.1512	2.1651		1.0920	1.0888	1.0905
H12	4.2141	4.7850	4.9034	4.3504	2.8376	2.5778	3.6757	2.1736	2.5138	3.0769	1.0920		1.7634	1.7618
H13	4.3058	4.5561	4.9954	4.7943	2.8730	3.1152	2.9011	2.1723	3.0656	2.5234	1.0888	1.7634		1.7632
H14	4.7053	4.9155	5.6154	4.8336	3.5116	3.7586	4.2539	2.1682	2.4784	2.5062	1.0905	1.7618	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.946	C1	C5	Cl7	108.887
C1	C5	C8	113.295	H2	C1	H3	108.350
H2	C1	H4	108.353	H2	C1	C5	110.702
H3	C1	H4	108.336	H3	C1	C5	111.320
H4	C1	C5	109.695	C5	C8	H9	106.587
C5	C8	H10	108.616	C5	C8	C11	115.253
H6	C5	Cl7	104.004	H6	C5	C8	109.672
Cl7	C5	C8	110.629	C8	C11	H12	111.120
C8	C11	H13	111.210	C8	C11	H14	110.779
H9	C8	H10	106.412	H9	C8	C11	109.158
H10	C8	C11	110.393	H12	C11	H13	107.922
H12	C11	H14	107.651	H13	C11	H14	108.011

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

using model chemistry: B3LYP/Def2TZVPP

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.248
2	H	0.087
3	H	0.100
4	H	0.077
5	C	0.072
6	H	0.091
7	Cl	-0.210
8	C	-0.081
9	H	0.058
10	H	0.066
11	C	-0.254
12	H	0.068
13	H	0.090
14	H	0.084

	x	y	z	Total
	0.816	1.994	0.354	2.184
CHELPG
AIM
ESP

	x	y	z
x	9.985	0.108	0.051
y	0.108	10.086	0.112
z	0.051	0.112	7.900

<r²>	182.689
(<r²>)^1/2	13.516

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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