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	hartrees
Energy at 0K	-616.918590
Energy at 298.15K	-616.928624
HF Energy	-616.202527
Nuclear repulsion energy	233.707388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3009	17.79
2	A	3177	3007	21.14
3	A	3162	2993	22.18
4	A	3155	2986	30.09
5	A	3127	2960	15.71
6	A	3112	2945	1.26
7	A	3082	2917	16.48
8	A	3081	2916	22.46
9	A	3067	2903	16.24
10	A	1560	1476	6.87
11	A	1551	1468	9.78
12	A	1549	1466	0.71
13	A	1542	1459	6.66
14	A	1534	1452	1.09
15	A	1474	1395	3.95
16	A	1470	1392	8.13
17	A	1448	1371	0.36
18	A	1379	1305	26.23
19	A	1366	1293	0.90
20	A	1318	1247	8.61
21	A	1225	1160	4.83
22	A	1172	1110	1.80
23	A	1142	1081	3.90
24	A	1079	1021	1.33
25	A	1043	987	8.79
26	A	1004	951	5.22
27	A	889	841	9.09
28	A	826	782	8.88
29	A	662	626	16.54
30	A	475	449	1.10
31	A	403	382	1.42
32	A	339	321	0.95
33	A	264	250	0.16
34	A	241	228	0.09
35	A	228	215	0.85
36	A	118	112	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.315	1.472	-0.005
H2	-1.491	1.480	-1.087
H3	-2.264	1.266	0.499
H4	-0.968	2.468	0.298
C5	-0.263	0.433	0.355
H6	-0.122	0.406	1.441
Cl7	-0.896	-1.214	-0.069
C8	1.079	0.682	-0.330
H9	1.353	1.726	-0.118
H10	0.936	0.610	-1.416
C11	2.212	-0.239	0.122
H12	2.369	-0.165	1.205
H13	1.994	-1.283	-0.119
H14	3.151	0.036	-0.373

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0955	1.0944	1.0976	1.5221	2.1571	2.7191	2.5414	2.6825	2.7930	3.9223	4.2092	4.3072	4.7061
H2	1.0955		1.7768	1.7800	2.1638	3.0687	2.9399	2.7949	3.0146	2.5990	4.2575	4.7809	4.5511	4.9139
H3	1.0944	1.7768		1.7789	2.1724	2.4935	2.8886	3.4932	3.6982	3.7868	4.7377	4.9004	5.0011	5.6216
H4	1.0976	1.7800	1.7789		2.1552	2.5055	3.7012	2.7885	2.4724	3.1654	4.1804	4.3468	4.7982	4.8313
C5	1.5221	2.1638	2.1724	2.1552		1.0954	1.8143	1.5270	2.1235	2.1465	2.5755	2.8300	2.8745	3.5137
H6	2.1571	3.0687	2.4935	2.5055	1.0954		2.3458	2.1572	2.5198	3.0538	2.7575	2.5663	3.1243	3.7604
Cl7	2.7191	2.9399	2.8886	3.7012	1.8143	2.3458		2.7499	3.7022	2.9151	3.2635	3.6590	2.8911	4.2469
C8	2.5414	2.7949	3.4932	2.7885	1.5270	2.1572	2.7499		1.1004	1.0982	1.5287	2.1770	2.1782	2.1717
H9	2.6825	3.0146	3.6982	2.4724	2.1235	2.5198	3.7022	1.1004		1.7626	2.1580	2.5217	3.0771	2.4816
H10	2.7930	2.5990	3.7868	3.1654	2.1465	3.0538	2.9151	1.0982	1.7626		2.1715	3.0867	2.5272	2.5155
C11	3.9223	4.2575	4.7377	4.1804	2.5755	2.7575	3.2635	1.5287	2.1580	2.1715		1.0974	1.0941	1.0961
H12	4.2092	4.7809	4.9004	4.3468	2.8300	2.5663	3.6590	2.1770	2.5217	3.0867	1.0974		1.7739	1.7726
H13	4.3072	4.5511	5.0011	4.7982	2.8745	3.1243	2.8911	2.1782	3.0771	2.5272	1.0941	1.7739		1.7731
H14	4.7061	4.9139	5.6216	4.8313	3.5137	3.7604	4.2469	2.1717	2.4816	2.5155	1.0961	1.7726	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.925	C1	C5	Cl7	108.858
C1	C5	C8	112.921	H2	C1	H3	108.463
H2	C1	H4	108.514	H2	C1	C5	110.449
H3	C1	H4	108.496	H3	C1	C5	111.207
H4	C1	C5	109.643	C5	C8	H9	106.719
C5	C8	H10	108.599	C5	C8	C11	114.882
H6	C5	Cl7	104.739	H6	C5	C8	109.596
Cl7	C5	C8	110.482	C8	C11	H12	110.920
C8	C11	H13	111.212	C8	C11	H14	110.577
H9	C8	H10	106.579	H9	C8	C11	109.250
H10	C8	C11	110.434	H12	C11	H13	108.079
H12	C11	H14	107.821	H13	C11	H14	108.103

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

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

States and conformations

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