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	hartrees
Energy at 0K	-554.900246
Energy at 298.15K	-554.911376
HF Energy	-554.900246
Nuclear repulsion energy	245.528253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	2938	39.84
2	A'	3225	2923	54.97
3	A'	3215	2914	40.90
4	A'	3167	2871	36.42
5	A'	3157	2861	40.09
6	A'	2851	2584	6.04
7	A'	1633	1480	6.19
8	A'	1619	1467	8.91
9	A'	1606	1455	0.07
10	A'	1557	1412	0.36
11	A'	1529	1386	6.27
12	A'	1359	1232	0.28
13	A'	1309	1186	42.93
14	A'	1151	1044	1.82
15	A'	1016	921	1.08
16	A'	948	859	3.49
17	A'	881	799	2.84
18	A'	632	573	5.99
19	A'	421	381	0.89
20	A'	392	355	0.32
21	A'	318	288	0.36
22	A'	301	273	0.57
23	A"	3240	2937	45.32
24	A"	3232	2930	4.77
25	A"	3209	2908	2.43
26	A"	3152	2857	20.65
27	A"	1620	1468	7.74
28	A"	1603	1453	0.18
29	A"	1596	1447	0.00
30	A"	1529	1386	6.87
31	A"	1342	1216	2.43
32	A"	1136	1030	0.05
33	A"	1050	951	0.01
34	A"	1005	911	0.10
35	A"	428	388	0.36
36	A"	323	293	1.81
37	A"	297	270	0.11
38	A"	264	239	6.96
39	A"	207	188	10.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.343	-0.007	0.000
S2	-1.495	0.088	0.000
C3	0.831	1.442	0.000
C4	0.831	-0.729	1.255
C5	0.831	-0.729	-1.255
H6	-1.753	-1.213	0.000
H7	1.915	1.461	0.000
H8	0.485	1.973	-0.878
H9	0.485	1.973	0.878
H10	1.917	-0.756	1.268
H11	1.917	-0.756	-1.268
H12	0.491	-0.227	2.151
H13	0.473	-1.751	1.284
H14	0.491	-0.227	-2.151
H15	0.473	-1.751	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8409	1.5296	1.5279	1.5279	2.4189	2.1511	2.1711	2.1711	2.1549	2.1549	2.1669	2.1694	2.1669	2.1694
S2	1.8409		2.6916	2.7668	2.7668	1.3270	3.6761	2.8713	2.8713	3.7363	3.7363	2.9443	2.9842	2.9443	2.9842
C3	1.5296	2.6916		2.5080	2.5080	3.7058	1.0841	1.0828	1.0828	2.7603	2.7603	2.7437	3.4604	2.7437	3.4604
C4	1.5279	2.7668	2.5080		2.5104	2.9139	2.7473	3.4601	2.7504	1.0856	2.7471	1.0817	1.0832	3.4596	2.7609
C5	1.5279	2.7668	2.5080	2.5104		2.9139	2.7473	2.7504	3.4601	2.7471	1.0856	3.4596	2.7609	1.0817	1.0832
H6	2.4189	1.3270	3.7058	2.9139	2.9139		4.5400	3.9919	3.9919	3.9097	3.9097	3.2612	2.6260	3.2612	2.6260
H7	2.1511	3.6761	1.0841	2.7473	2.7473	4.5400		1.7545	1.7545	2.5544	2.5544	3.0829	3.7480	3.0829	3.7480
H8	2.1711	2.8713	1.0828	3.4601	2.7504	3.9919	1.7545		1.7558	3.7556	3.1066	3.7435	4.3064	2.5419	3.7463
H9	2.1711	2.8713	1.0828	2.7504	3.4601	3.9919	1.7545	1.7558		3.1066	3.7556	2.5419	3.7463	3.7435	4.3064
H10	2.1549	3.7363	2.7603	1.0856	2.7471	3.9097	2.5544	3.7556	3.1066		2.5367	1.7581	1.7532	3.7420	3.0968
H11	2.1549	3.7363	2.7603	2.7471	1.0856	3.9097	2.5544	3.1066	3.7556	2.5367		3.7420	3.0968	1.7581	1.7532
H12	2.1669	2.9443	2.7437	1.0817	3.4596	3.2612	3.0829	3.7435	2.5419	1.7581	3.7420		1.7531	4.3015	3.7581
H13	2.1694	2.9842	3.4604	1.0832	2.7609	2.6260	3.7480	4.3064	3.7463	1.7532	3.0968	1.7531		3.7581	2.5689
H14	2.1669	2.9443	2.7437	3.4596	1.0817	3.2612	3.0829	2.5419	3.7435	3.7420	1.7581	4.3015	3.7581		1.7531
H15	2.1694	2.9842	3.4604	2.7609	1.0832	2.6260	3.7480	3.7463	4.3064	3.0968	1.7532	3.7581	2.5689	1.7531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	98.250	C1	C3	H7	109.599
C1	C3	H8	111.271	C1	C3	H9	111.271
C1	C4	H10	109.932	C1	C4	H12	111.127
C1	C4	H13	111.229	C1	C5	H11	109.932
C1	C5	H14	111.127	C1	C5	H15	111.229
S2	C1	C3	105.618	S2	C1	C4	110.088
S2	C1	C5	110.088	C3	C1	C4	110.231
C3	C1	C5	110.231	C4	C1	C5	110.481
H7	C3	H8	108.127	H7	C3	H9	108.127
H8	C3	H9	108.338	H10	C4	H12	108.432
H10	C4	H13	107.867	H11	C5	H14	108.432
H11	C5	H15	107.867	H12	C4	H13	108.145
H14	C5	H15	108.145

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

using model chemistry: HF/Def2TZVPP

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	0.255
2	S	-0.192
3	C	-0.237
4	C	-0.234
5	C	-0.234
6	H	0.054
7	H	0.056
8	H	0.080
9	H	0.080
10	H	0.054
11	H	0.054
12	H	0.075
13	H	0.058
14	H	0.075
15	H	0.058

	x	y	z	Total
	1.634	-0.768	0.000	1.806
CHELPG
AIM
ESP

	x	y	z
x	10.757	0.110	0.000
y	0.110	9.353	0.000
z	0.000	0.000	8.894

<r²>	164.498
(<r²>)^1/2	12.826

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

using model chemistry: HF/Def2TZVPP

States and conformations

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