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	hartrees
Energy at 0K	-554.901435
Energy at 298.15K	-554.912584
HF Energy	-554.901435
Nuclear repulsion energy	245.352300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3238	2947	40.15	82.84	0.69	0.82
2	A'	3221	2932	55.44	112.87	0.74	0.85
3	A'	3211	2923	41.53	66.10	0.69	0.82
4	A'	3164	2879	37.00	339.71	0.01	0.02
5	A'	3154	2870	39.91	57.24	0.06	0.12
6	A'	2845	2589	6.67	111.87	0.28	0.43
7	A'	1633	1486	5.91	0.02	0.68	0.81
8	A'	1619	1473	8.78	4.32	0.75	0.86
9	A'	1606	1462	0.05	11.67	0.75	0.86
10	A'	1558	1418	0.40	0.09	0.06	0.11
11	A'	1530	1392	6.38	0.16	0.56	0.71
12	A'	1361	1238	0.33	3.51	0.73	0.85
13	A'	1308	1191	45.05	11.05	0.60	0.75
14	A'	1151	1048	1.73	2.60	0.75	0.86
15	A'	1016	924	1.02	3.71	0.75	0.86
16	A'	944	859	3.54	6.92	0.74	0.85
17	A'	881	802	3.06	14.57	0.56	0.72
18	A'	630	574	6.36	24.24	0.12	0.22
19	A'	421	383	0.90	0.34	0.61	0.75
20	A'	391	356	0.36	2.70	0.36	0.53
21	A'	318	289	0.34	0.44	0.72	0.84
22	A'	301	274	0.61	0.31	0.73	0.84
23	A"	3236	2946	46.32	74.34	0.75	0.86
24	A"	3229	2939	4.40	11.58	0.75	0.86
25	A"	3205	2917	2.39	11.24	0.75	0.86
26	A"	3149	2866	20.26	4.45	0.75	0.86
27	A"	1620	1474	7.48	4.46	0.75	0.86
28	A"	1603	1459	0.14	11.69	0.75	0.86
29	A"	1596	1452	0.00	0.08	0.75	0.86
30	A"	1530	1392	6.88	0.14	0.75	0.86
31	A"	1344	1223	2.70	3.81	0.75	0.86
32	A"	1136	1034	0.04	2.06	0.75	0.86
33	A"	1050	956	0.01	0.00	0.75	0.86
34	A"	1006	915	0.12	5.73	0.75	0.86
35	A"	428	390	0.37	0.31	0.75	0.86
36	A"	322	293	1.83	0.62	0.75	0.86
37	A"	298	271	0.07	0.12	0.75	0.86
38	A"	263	239	6.82	1.74	0.75	0.86
39	A"	207	188	10.60	2.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	-0.008	0.000
S2	-1.498	0.090	0.000
C3	0.833	1.442	0.000
C4	0.833	-0.730	1.256
C5	0.833	-0.730	-1.256
H6	-1.759	-1.215	0.000
H7	1.917	1.461	0.000
H8	0.487	1.974	-0.878
H9	0.487	1.974	0.878
H10	1.918	-0.756	1.270
H11	1.918	-0.756	-1.270
H12	0.492	-0.229	2.152
H13	0.476	-1.752	1.285
H14	0.492	-0.229	-2.152
H15	0.476	-1.752	-1.285

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8457	1.5299	1.5284	1.5284	2.4253	2.1518	2.1719	2.1719	2.1561	2.1561	2.1678	2.1704	2.1678	2.1704
S2	1.8457		2.6951	2.7716	2.7716	1.3300	3.6805	2.8742	2.8742	3.7418	3.7418	2.9478	2.9899	2.9478	2.9899
C3	1.5299	2.6951		2.5089	2.5089	3.7115	1.0843	1.0829	1.0829	2.7612	2.7612	2.7455	3.4616	2.7455	3.4616
C4	1.5284	2.7716	2.5089		2.5113	2.9203	2.7485	3.4613	2.7516	1.0858	2.7492	1.0818	1.0834	3.4607	2.7616
C5	1.5284	2.7716	2.5089	2.5113		2.9203	2.7485	2.7516	3.4613	2.7492	1.0858	3.4607	2.7616	1.0818	1.0834
H6	2.4253	1.3300	3.7115	2.9203	2.9203		4.5468	3.9973	3.9973	3.9171	3.9171	3.2657	2.6330	3.2657	2.6330
H7	2.1518	3.6805	1.0843	2.7485	2.7485	4.5468		1.7545	1.7545	2.5557	2.5557	3.0851	3.7492	3.0851	3.7492
H8	2.1719	2.8742	1.0829	3.4613	2.7516	3.9973	1.7545		1.7557	3.7569	3.1072	3.7453	4.3081	2.5441	3.7481
H9	2.1719	2.8742	1.0829	2.7516	3.4613	3.9973	1.7545	1.7557		3.1072	3.7569	2.5441	3.7481	3.7453	4.3081
H10	2.1561	3.7418	2.7612	1.0858	2.7492	3.9171	2.5557	3.7569	3.1072		2.5401	1.7581	1.7531	3.7445	3.0984
H11	2.1561	3.7418	2.7612	2.7492	1.0858	3.9171	2.5557	3.1072	3.7569	2.5401		3.7445	3.0984	1.7581	1.7531
H12	2.1678	2.9478	2.7455	1.0818	3.4607	3.2657	3.0851	3.7453	2.5441	1.7581	3.7445		1.7530	4.3031	3.7589
H13	2.1704	2.9899	3.4616	1.0834	2.7616	2.6330	3.7492	4.3081	3.7481	1.7531	3.0984	1.7530		3.7589	2.5694
H14	2.1678	2.9478	2.7455	3.4607	1.0818	3.2657	3.0851	2.5441	3.7453	3.7445	1.7581	4.3031	3.7589		1.7530
H15	2.1704	2.9899	3.4616	2.7616	1.0834	2.6330	3.7492	3.7481	4.3081	3.0984	1.7531	3.7589	2.5694	1.7530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	98.272	C1	C3	H7	109.617
C1	C3	H8	111.298	C1	C3	H9	111.298
C1	C4	H10	109.967	C1	C4	H12	111.147
C1	C4	H13	111.261	C1	C5	H11	109.967
C1	C5	H14	111.147	C1	C5	H15	111.261
S2	C1	C3	105.573	S2	C1	C4	110.104
S2	C1	C5	110.104	C3	C1	C4	110.238
C3	C1	C5	110.238	C4	C1	C5	110.478
H7	C3	H8	108.101	H7	C3	H9	108.101
H8	C3	H9	108.316	H10	C4	H12	108.405
H10	C4	H13	107.831	H11	C5	H14	108.405
H11	C5	H15	107.831	H12	C4	H13	108.118
H14	C5	H15	108.118

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

using model chemistry: HF/cc-pVTZ

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	0.025
2	S	-0.211
3	C	-0.301
4	C	-0.283
5	C	-0.283
6	H	0.090
7	H	0.100
8	H	0.116
9	H	0.116
10	H	0.097
11	H	0.097
12	H	0.115
13	H	0.103
14	H	0.115
15	H	0.103

	x	y	z	Total
	1.646	-0.779	0.000	1.821
CHELPG
AIM
ESP

	x	y	z
x	10.661	0.126	0.000
y	0.126	9.277	0.000
z	0.000	0.000	8.764

<r²>	164.691
(<r²>)^1/2	12.833

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

using model chemistry: HF/cc-pVTZ

States and conformations

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