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	hartrees
Energy at 0K	-617.684290
Energy at 298.15K
HF Energy	-617.458998
Nuclear repulsion energy	233.254829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3019	18.93
2	A	3177	3014	22.21
3	A	3162	2999	25.34
4	A	3155	2993	32.63
5	A	3131	2970	13.53
6	A	3112	2952	2.81
7	A	3086	2928	15.62
8	A	3085	2927	26.96
9	A	3066	2909	18.77
10	A	1558	1478	5.96
11	A	1549	1469	8.86
12	A	1546	1467	0.91
13	A	1538	1459	6.17
14	A	1525	1447	0.66
15	A	1462	1387	5.41
16	A	1459	1384	3.81
17	A	1432	1359	0.23
18	A	1362	1292	18.94
19	A	1354	1285	7.27
20	A	1302	1235	14.40
21	A	1210	1148	6.76
22	A	1156	1096	2.42
23	A	1127	1069	3.83
24	A	1060	1005	1.38
25	A	1032	979	8.96
26	A	995	944	6.34
27	A	871	826	9.34
28	A	817	775	10.99
29	A	626	594	25.26
30	A	467	443	1.36
31	A	395	375	2.32
32	A	332	315	1.26
33	A	261	247	0.19
34	A	239	226	0.10
35	A	222	211	1.09
36	A	118	112	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.336	1.460	-0.010
H2	-1.503	1.469	-1.090
H3	-2.283	1.236	0.485
H4	-1.009	2.458	0.300
C5	-0.269	0.440	0.359
H6	-0.133	0.410	1.443
Cl7	-0.871	-1.228	-0.070
C8	1.069	0.704	-0.323
H9	1.338	1.744	-0.098
H10	0.928	0.642	-1.407
C11	2.201	-0.223	0.118
H12	2.361	-0.160	1.199
H13	1.979	-1.262	-0.132
H14	3.137	0.054	-0.376

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0928	1.0917	1.0949	1.5217	2.1585	2.7282	2.5408	2.6909	2.7833	3.9189	4.2133	4.2911	4.7028
H2	1.0928		1.7729	1.7758	2.1640	3.0680	2.9520	2.7915	3.0225	2.5875	4.2477	4.7774	4.5281	4.9033
H3	1.0917	1.7729		1.7748	2.1694	2.4938	2.8933	3.4892	3.7028	3.7740	4.7294	4.9012	4.9784	5.6134
H4	1.0949	1.7758	1.7748		2.1502	2.5033	3.7066	2.7900	2.4856	3.1566	4.1860	4.3609	4.7910	4.8398
C5	1.5217	2.1640	2.1694	2.1502		1.0924	1.8243	1.5251	2.1193	2.1429	2.5684	2.8248	2.8619	3.5051
H6	2.1585	3.0680	2.4938	2.5033	1.0924		2.3479	2.1567	2.5134	3.0498	2.7576	2.5700	3.1204	3.7586
Cl7	2.7282	2.9520	2.8933	3.7066	1.8243	2.3479		2.7499	3.7031	2.9189	3.2376	3.6322	2.8506	4.2187
C8	2.5408	2.7915	3.4892	2.7900	1.5251	2.1567	2.7499		1.0975	1.0952	1.5277	2.1751	2.1750	2.1677
H9	2.6909	3.0225	3.7028	2.4856	2.1193	2.5134	3.7031	1.0975		1.7604	2.1583	2.5202	3.0739	2.4836
H10	2.7833	2.5875	3.7740	3.1566	2.1429	3.0498	2.9189	1.0952	1.7604		2.1666	3.0803	2.5212	2.5078
C11	3.9189	4.2477	4.7294	4.1860	2.5684	2.7576	3.2376	1.5277	2.1583	2.1666		1.0946	1.0920	1.0935
H12	4.2133	4.7774	4.9012	4.3609	2.8248	2.5700	3.6322	2.1751	2.5202	3.0803	1.0946		1.7697	1.7685
H13	4.2911	4.5281	4.9784	4.7910	2.8619	3.1204	2.8506	2.1750	3.0739	2.5212	1.0920	1.7697		1.7698
H14	4.7028	4.9033	5.6134	4.8398	3.5051	3.7586	4.2187	2.1677	2.4836	2.5078	1.0935	1.7685	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.240	C1	C5	Cl7	108.915
C1	C5	C8	113.010	H2	C1	H3	108.501
H2	C1	H4	108.523	H2	C1	C5	110.651
H3	C1	H4	108.514	H3	C1	C5	111.150
H4	C1	C5	109.434	C5	C8	H9	106.684
C5	C8	H10	108.627	C5	C8	C11	114.563
H6	C5	Cl7	104.405	H6	C5	C8	109.863
Cl7	C5	C8	110.054	C8	C11	H12	111.008
C8	C11	H13	111.157	C8	C11	H14	110.493
H9	C8	H10	106.815	H9	C8	C11	109.513
H10	C8	C11	110.304	H12	C11	H13	108.058
H12	C11	H14	107.849	H13	C11	H14	108.153

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

using model chemistry: B2PLYP=FULLultrafine/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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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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All results from a given calculation for CH3CHClCH2CH3 (Butane, 2-chloro-)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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