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	hartrees
Energy at 0K	-553.877360
Energy at 298.15K	-553.888342
HF Energy	-553.877360
Nuclear repulsion energy	244.045465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3007	18.44
2	A'	3160	2995	17.73
3	A'	3148	2983	32.76
4	A'	3083	2922	12.23
5	A'	3076	2916	23.47
6	A'	2777	2632	16.88
7	A'	1582	1500	15.47
8	A'	1567	1485	16.64
9	A'	1553	1472	0.67
10	A'	1488	1410	5.04
11	A'	1460	1383	27.17
12	A'	1286	1219	1.77
13	A'	1247	1182	49.79
14	A'	1101	1044	2.01
15	A'	975	924	4.63
16	A'	916	869	3.73
17	A'	838	794	1.45
18	A'	603	571	4.41
19	A'	407	385	0.91
20	A'	380	360	0.39
21	A'	305	289	0.92
22	A'	284	269	0.42
23	A"	3170	3005	17.23
24	A"	3164	2998	5.19
25	A"	3142	2978	0.12
26	A"	3073	2913	12.11
27	A"	1569	1487	13.94
28	A"	1550	1469	0.67
29	A"	1542	1461	0.01
30	A"	1462	1386	23.38
31	A"	1273	1207	7.49
32	A"	1088	1031	0.00
33	A"	1021	967	0.01
34	A"	963	913	1.29
35	A"	413	391	0.31
36	A"	317	301	6.82
37	A"	292	277	15.66
38	A"	285	270	0.19
39	A"	230	218	2.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.340	-0.009	0.000
S2	-1.506	0.091	0.000
C3	0.837	1.448	0.000
C4	0.837	-0.733	1.261
C5	0.837	-0.733	-1.261
H6	-1.717	-1.238	0.000
H7	1.933	1.452	0.000
H8	0.486	1.979	-0.891
H9	0.486	1.979	0.891
H10	1.935	-0.746	1.268
H11	1.935	-0.746	-1.268
H12	0.483	-0.223	2.162
H13	0.480	-1.768	1.282
H14	0.483	-0.223	-2.162
H15	0.480	-1.768	-1.282

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8493	1.5388	1.5363	1.5363	2.3967	2.1611	2.1832	2.1832	2.1662	2.1662	2.1767	2.1812	2.1767	2.1812
S2	1.8493		2.7077	2.7857	2.7857	1.3460	3.6989	2.8856	2.8856	3.7613	3.7613	2.9541	3.0073	2.9541	3.0073
C3	1.5388	2.7077		2.5185	2.5185	3.7065	1.0961	1.0953	1.0953	2.7613	2.7613	2.7546	3.4802	2.7546	3.4802
C4	1.5363	2.7857	2.5185		2.5214	2.8930	2.7499	3.4793	2.7591	1.0974	2.7563	1.0942	1.0958	3.4781	2.7683
C5	1.5363	2.7857	2.5185	2.5214		2.8930	2.7499	2.7591	3.4793	2.7563	1.0974	3.4781	2.7683	1.0942	1.0958
H6	2.3967	1.3460	3.7065	2.8930	2.8930		4.5344	3.9997	3.9997	3.8965	3.8965	3.2470	2.5979	3.2470	2.5979
H7	2.1611	3.6989	1.0961	2.7499	2.7499	4.5344		1.7796	1.7796	2.5374	2.5374	3.0951	3.7581	3.0951	3.7581
H8	2.1832	2.8856	1.0953	3.4793	2.7591	3.9997	1.7796		1.7820	3.7664	3.1093	3.7636	4.3315	2.5419	3.7675
H9	2.1832	2.8856	1.0953	2.7591	3.4793	3.9997	1.7796	1.7820		3.1093	3.7664	2.5419	3.7675	3.7636	4.3315
H10	2.1662	3.7613	2.7613	1.0974	2.7563	3.8965	2.5374	3.7664	3.1093		2.5354	1.7835	1.7778	3.7605	3.1079
H11	2.1662	3.7613	2.7613	2.7563	1.0974	3.8965	2.5374	3.1093	3.7664	2.5354		3.7605	3.1079	1.7835	1.7778
H12	2.1767	2.9541	2.7546	1.0942	3.4781	3.2470	3.0951	3.7636	2.5419	1.7835	3.7605		1.7786	4.3231	3.7741
H13	2.1812	3.0073	3.4802	1.0958	2.7683	2.5979	3.7581	4.3315	3.7675	1.7778	3.1079	1.7786		3.7741	2.5630
H14	2.1767	2.9541	2.7546	3.4781	1.0942	3.2470	3.0951	2.5419	3.7636	3.7605	1.7835	4.3231	3.7741		1.7786
H15	2.1812	3.0073	3.4802	2.7683	1.0958	2.5979	3.7581	3.7675	4.3315	3.1079	1.7778	3.7741	2.5630	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.912	C1	C3	H7	109.048
C1	C3	H8	110.829	C1	C3	H9	110.829
C1	C4	H10	109.544	C1	C4	H12	110.562
C1	C4	H13	110.815	C1	C5	H11	109.544
C1	C5	H14	110.562	C1	C5	H15	110.815
S2	C1	C3	105.739	S2	C1	C4	110.391
S2	C1	C5	110.391	C3	C1	C4	109.967
C3	C1	C5	109.967	C4	C1	C5	110.294
H7	C3	H8	108.597	H7	C3	H9	108.597
H8	C3	H9	108.882	H10	C4	H12	108.940
H10	C4	H13	108.310	H11	C5	H14	108.940
H11	C5	H15	108.310	H12	C4	H13	108.615
H14	C5	H15	108.615

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

using model chemistry: wB97X-D/3-21G*

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	-0.319
2	S	-0.051
3	C	-0.575
4	C	-0.558
5	C	-0.558
6	H	0.124
7	H	0.214
8	H	0.223
9	H	0.223
10	H	0.208
11	H	0.208
12	H	0.225
13	H	0.206
14	H	0.225
15	H	0.206

	x	y	z	Total
	1.706	-0.881	0.000	1.920
CHELPG
AIM
ESP

	x	y	z
x	9.233	0.184	0.000
y	0.184	7.984	0.000
z	0.000	0.000	7.141

<r²>	165.442
(<r²>)^1/2	12.862

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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