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	hartrees
Energy at 0K	-556.237050
Energy at 298.15K	-556.247567
HF Energy	-556.237050
Nuclear repulsion energy	243.358847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3036	20.71
2	A'	3050	3019	21.46
3	A'	3039	3008	35.75
4	A'	2973	2943	19.18
5	A'	2964	2933	32.65
6	A'	2624	2596	7.47
7	A'	1461	1446	5.18
8	A'	1446	1431	7.15
9	A'	1431	1416	0.41
10	A'	1374	1359	0.42
11	A'	1342	1328	8.19
12	A'	1216	1203	1.50
13	A'	1151	1139	44.07
14	A'	1021	1011	1.57
15	A'	913	903	0.38
16	A'	851	843	3.04
17	A'	804	796	1.47
18	A'	572	566	4.73
19	A'	373	369	0.75
20	A'	351	347	0.48
21	A'	280	277	0.37
22	A'	266	263	0.44
23	A"	3066	3034	18.67
24	A"	3061	3029	5.87
25	A"	3035	3003	0.80
26	A"	2959	2929	17.16
27	A"	1448	1433	6.34
28	A"	1427	1412	0.25
29	A"	1418	1404	0.00
30	A"	1343	1329	7.75
31	A"	1204	1192	4.87
32	A"	1012	1002	0.12
33	A"	929	920	0.01
34	A"	906	896	0.17
35	A"	381	377	0.47
36	A"	290	287	4.50
37	A"	264	261	0.27
38	A"	248	246	8.36
39	A"	201	199	4.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.353	-0.012	0.000
S2	-1.506	0.098	0.000
C3	0.835	1.448	0.000
C4	0.835	-0.738	1.265
C5	0.835	-0.738	-1.265
H6	-1.739	-1.239	0.000
H7	1.938	1.474	0.000
H8	0.481	1.987	-0.893
H9	0.481	1.987	0.893
H10	1.940	-0.764	1.288
H11	1.940	-0.764	-1.288
H12	0.479	-0.230	2.174
H13	0.474	-1.779	1.290
H14	0.479	-0.230	-2.174
H15	0.474	-1.779	-1.290

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8629	1.5378	1.5353	1.5353	2.4254	2.1722	2.1937	2.1937	2.1772	2.1772	2.1881	2.1910	2.1881	2.1910
S2	1.8629		2.7026	2.7891	2.7891	1.3569	3.7086	2.8838	2.8838	3.7783	3.7783	2.9619	3.0185	2.9619	3.0185
C3	1.5378	2.7026		2.5252	2.5252	3.7209	1.1032	1.1018	1.1018	2.7879	2.7879	2.7688	3.4941	2.7688	3.4941
C4	1.5353	2.7891	2.5252		2.5291	2.9114	2.7757	3.4937	2.7725	1.1051	2.7817	1.1006	1.1022	3.4937	2.7825
C5	1.5353	2.7891	2.5252	2.5291		2.9114	2.7757	2.7725	3.4937	2.7817	1.1051	3.4937	2.7825	1.1006	1.1022
H6	2.4254	1.3569	3.7209	2.9114	2.9114		4.5691	4.0166	4.0166	3.9265	3.9265	3.2653	2.6186	3.2653	2.6186
H7	2.1722	3.7086	1.1032	2.7757	2.7757	4.5691		1.7844	1.7844	2.5818	2.5818	3.1232	3.7928	3.1232	3.7928
H8	2.1937	2.8838	1.1018	3.4937	2.7725	4.0166	1.7844		1.7869	3.8019	3.1386	3.7843	4.3534	2.5599	3.7869
H9	2.1937	2.8838	1.1018	2.7725	3.4937	4.0166	1.7844	1.7869		3.1386	3.8019	2.5599	3.7869	3.7843	4.3534
H10	2.1772	3.7783	2.7879	1.1051	2.7817	3.9265	2.5818	3.8019	3.1386		2.5766	1.7896	1.7823	3.7952	3.1348
H11	2.1772	3.7783	2.7879	2.7817	1.1051	3.9265	2.5818	3.1386	3.8019	2.5766		3.7952	3.1348	1.7896	1.7823
H12	2.1881	2.9619	2.7688	1.1006	3.4937	3.2653	3.1232	3.7843	2.5599	1.7896	3.7952		1.7833	4.3473	3.7948
H13	2.1910	3.0185	3.4941	1.1022	2.7825	2.6186	3.7928	4.3534	3.7869	1.7823	3.1348	1.7833		3.7948	2.5810
H14	2.1881	2.9619	2.7688	3.4937	1.1006	3.2653	3.1232	2.5599	3.7843	3.7952	1.7896	4.3473	3.7948		1.7833
H15	2.1910	3.0185	3.4941	2.7825	1.1022	2.6186	3.7928	3.7869	4.3534	3.1348	1.7823	3.7948	2.5810	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.482	C1	C3	H7	109.567
C1	C3	H8	111.347	C1	C3	H9	111.347
C1	C4	H10	110.026	C1	C4	H12	111.150
C1	C4	H13	111.286	C1	C5	H11	110.026
C1	C5	H14	111.150	C1	C5	H15	111.286
S2	C1	C3	104.849	S2	C1	C4	109.946
S2	C1	C5	109.946	C3	C1	C4	110.512
C3	C1	C5	110.512	C4	C1	C5	110.909
H7	C3	H8	108.047	H7	C3	H9	108.047
H8	C3	H9	108.369	H10	C4	H12	108.461
H10	C4	H13	107.699	H11	C5	H14	108.461
H11	C5	H15	107.699	H12	C4	H13	108.102
H14	C5	H15	108.102

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.203
2	S	-0.301
3	C	-0.423
4	C	-0.413
5	C	-0.413
6	H	0.160
7	H	0.128
8	H	0.141
9	H	0.141
10	H	0.123
11	H	0.123
12	H	0.141
13	H	0.124
14	H	0.141
15	H	0.124

	x	y	z	Total
	1.620	-0.741	0.000	1.781
CHELPG
AIM
ESP

	x	y	z
x	10.612	0.083	0.000
y	0.083	9.121	0.000
z	0.000	0.000	8.715

<r²>	166.097
(<r²>)^1/2	12.888

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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