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	hartrees
Energy at 0K	-556.736128
Energy at 298.15K	-556.746833
HF Energy	-556.736128
Nuclear repulsion energy	244.257409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3103	25.53
2	A'	3086	3086	31.61
3	A'	3076	3076	34.91
4	A'	3025	3025	27.83
5	A'	3015	3015	35.98
6	A'	2671	2671	4.68
7	A'	1516	1516	7.93
8	A'	1502	1502	10.69
9	A'	1489	1489	0.26
10	A'	1432	1432	0.54
11	A'	1402	1402	9.23
12	A'	1249	1249	1.03
13	A'	1194	1194	41.52
14	A'	1058	1058	1.33
15	A'	938	938	0.60
16	A'	875	875	2.51
17	A'	812	812	1.74
18	A'	578	578	4.96
19	A'	391	391	0.69
20	A'	364	364	0.34
21	A'	292	292	0.39
22	A'	276	276	0.32
23	A"	3101	3101	25.15
24	A"	3095	3095	6.52
25	A"	3071	3071	1.20
26	A"	3010	3010	17.65
27	A"	1503	1503	9.77
28	A"	1486	1486	0.08
29	A"	1478	1478	0.00
30	A"	1403	1403	10.36
31	A"	1235	1235	3.24
32	A"	1047	1047	0.14
33	A"	970	970	0.01
34	A"	931	931	0.04
35	A"	399	399	0.22
36	A"	299	299	1.61
37	A"	273	273	0.18
38	A"	243	243	5.10
39	A"	198	198	7.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.352	-0.011	0.000
S2	-1.506	0.096	0.000
C3	0.836	1.444	0.000
C4	0.836	-0.735	1.260
C5	0.836	-0.735	-1.260
H6	-1.749	-1.225	0.000
H7	1.927	1.466	0.000
H8	0.487	1.978	-0.884
H9	0.487	1.978	0.884
H10	1.929	-0.762	1.279
H11	1.929	-0.762	-1.279
H12	0.489	-0.231	2.161
H13	0.477	-1.764	1.288
H14	0.489	-0.231	-2.161
H15	0.477	-1.764	-1.288

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8605	1.5331	1.5311	1.5311	2.4261	2.1598	2.1813	2.1813	2.1645	2.1645	2.1762	2.1788	2.1762	2.1788
S2	1.8605		2.7015	2.7855	2.7855	1.3433	3.6963	2.8804	2.8804	3.7637	3.7637	2.9587	3.0083	2.9587	3.0083
C3	1.5331	2.7015		2.5161	2.5161	3.7151	1.0918	1.0904	1.0904	2.7734	2.7734	2.7555	3.4751	2.7555	3.4751
C4	1.5311	2.7855	2.5161		2.5190	2.9168	2.7606	3.4751	2.7610	1.0935	2.7635	1.0892	1.0906	3.4745	2.7708
C5	1.5311	2.7855	2.5161	2.5190		2.9168	2.7606	2.7610	3.4751	2.7635	1.0935	3.4745	2.7708	1.0892	1.0906
H6	2.4261	1.3433	3.7151	2.9168	2.9168		4.5560	4.0055	4.0055	3.9211	3.9211	3.2657	2.6275	3.2657	2.6275
H7	2.1598	3.6963	1.0918	2.7606	2.7606	4.5560		1.7657	1.7657	2.5684	2.5684	3.1012	3.7678	3.1012	3.7678
H8	2.1813	2.8804	1.0904	3.4751	2.7610	4.0055	1.7657		1.7679	3.7765	3.1211	3.7617	4.3271	2.5517	3.7643
H9	2.1813	2.8804	1.0904	2.7610	3.4751	4.0055	1.7657	1.7679		3.1211	3.7765	2.5517	3.7643	3.7617	4.3271
H10	2.1645	3.7637	2.7734	1.0935	2.7635	3.9211	2.5684	3.7765	3.1211		2.5571	1.7701	1.7644	3.7661	3.1144
H11	2.1645	3.7637	2.7734	2.7635	1.0935	3.9211	2.5684	3.1211	3.7765	2.5571		3.7661	3.1144	1.7701	1.7644
H12	2.1762	2.9587	2.7555	1.0892	3.4745	3.2657	3.1012	3.7617	2.5517	1.7701	3.7661		1.7644	4.3214	3.7740
H13	2.1788	3.0083	3.4751	1.0906	2.7708	2.6275	3.7678	4.3271	3.7643	1.7644	3.1144	1.7644		3.7740	2.5756
H14	2.1762	2.9587	2.7555	3.4745	1.0892	3.2657	3.1012	2.5517	3.7617	3.7661	1.7701	4.3214	3.7740		1.7644
H15	2.1788	3.0083	3.4751	2.7708	1.0906	2.6275	3.7678	3.7643	4.3271	3.1144	1.7644	3.7740	2.5756	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	97.129	C1	C3	H7	109.589
C1	C3	H8	111.379	C1	C3	H9	111.379
C1	C4	H10	110.000	C1	C4	H12	111.185
C1	C4	H13	111.307	C1	C5	H11	110.000
C1	C5	H14	111.185	C1	C5	H15	111.307
S2	C1	C3	105.102	S2	C1	C4	110.054
S2	C1	C5	110.054	C3	C1	C4	110.397
C3	C1	C5	110.397	C4	C1	C5	110.699
H7	C3	H8	108.026	H7	C3	H9	108.026
H8	C3	H9	108.323	H10	C4	H12	108.382
H10	C4	H13	107.771	H11	C5	H14	108.382
H11	C5	H15	107.771	H12	C4	H13	108.078
H14	C5	H15	108.078

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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	-0.336
2	S	-0.311
3	C	-0.262
4	C	-0.299
5	C	-0.299
6	H	0.131
7	H	0.160
8	H	0.157
9	H	0.157
10	H	0.156
11	H	0.156
12	H	0.151
13	H	0.144
14	H	0.151
15	H	0.144

	x	y	z	Total
	1.602	-0.666	0.000	1.735
CHELPG
AIM
ESP

	x	y	z
x	11.955	0.063	0.000
y	0.063	10.408	0.000
z	0.000	0.000	10.459

<r²>	165.977
(<r²>)^1/2	12.883

All results from a given calculation for C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)