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	hartrees
Energy at 0K	-556.365917
Energy at 298.15K	-556.376719
HF Energy	-556.115149
Nuclear repulsion energy	244.395514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3138	27.61
2	A'	3122	3122	32.85
3	A'	3112	3112	41.34
4	A'	3050	3050	23.36
5	A'	3042	3042	33.87
6	A'	2715	2715	8.33
7	A'	1528	1528	7.77
8	A'	1515	1515	10.41
9	A'	1500	1500	0.38
10	A'	1444	1444	0.68
11	A'	1414	1414	10.46
12	A'	1269	1269	0.40
13	A'	1212	1212	42.55
14	A'	1070	1070	2.36
15	A'	954	954	0.68
16	A'	889	889	5.03
17	A'	834	834	1.88
18	A'	594	594	5.47
19	A'	395	395	1.16
20	A'	370	370	0.19
21	A'	302	302	0.24
22	A'	287	287	0.70
23	A"	3136	3136	27.70
24	A"	3130	3130	5.55
25	A"	3107	3107	0.79
26	A"	3038	3038	17.90
27	A"	1517	1517	8.18
28	A"	1496	1496	0.29
29	A"	1490	1490	0.05
30	A"	1415	1415	9.31
31	A"	1256	1256	3.11
32	A"	1059	1059	0.19
33	A"	978	978	0.01
34	A"	946	946	0.19
35	A"	403	403	0.32
36	A"	305	305	1.61
37	A"	283	283	0.02
38	A"	245	245	5.09
39	A"	194	194	12.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.350	-0.008	0.000
S2	-1.504	0.090	0.000
C3	0.835	1.446	0.000
C4	0.835	-0.731	1.259
C5	0.835	-0.731	-1.259
H6	-1.725	-1.235	0.000
H7	1.928	1.465	0.000
H8	0.484	1.980	-0.886
H9	0.484	1.980	0.886
H10	1.929	-0.755	1.277
H11	1.929	-0.755	-1.277
H12	0.483	-0.226	2.160
H13	0.475	-1.763	1.285
H14	0.483	-0.226	-2.160
H15	0.475	-1.763	-1.285

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8565	1.5328	1.5311	1.5311	2.4106	2.1590	2.1804	2.1804	2.1643	2.1643	2.1752	2.1788	2.1752	2.1788
S2	1.8565		2.7036	2.7807	2.7807	1.3436	3.6976	2.8827	2.8827	3.7597	3.7597	2.9524	3.0008	2.9524	3.0008
C3	1.5328	2.7036		2.5153	2.5153	3.7071	1.0936	1.0923	1.0923	2.7700	2.7700	2.7541	3.4754	2.7541	3.4754
C4	1.5311	2.7807	2.5153		2.5184	2.8972	2.7577	3.4750	2.7588	1.0951	2.7621	1.0911	1.0928	3.4743	2.7688
C5	1.5311	2.7807	2.5153	2.5184		2.8972	2.7577	2.7588	3.4750	2.7621	1.0951	3.4743	2.7688	1.0911	1.0928
H6	2.4106	1.3436	3.7071	2.8972	2.8972		4.5430	4.0003	4.0003	3.9010	3.9010	3.2500	2.6025	3.2500	2.6025
H7	2.1590	3.6976	1.0936	2.7577	2.7577	4.5430		1.7706	1.7706	2.5609	2.5609	3.1005	3.7658	3.1005	3.7658
H8	2.1804	2.8827	1.0923	3.4750	2.7588	4.0003	1.7706		1.7726	3.7743	3.1176	3.7610	4.3268	2.5470	3.7638
H9	2.1804	2.8827	1.0923	2.7588	3.4750	4.0003	1.7706	1.7726		3.1176	3.7743	2.5470	3.7638	3.7610	4.3268
H10	2.1643	3.7597	2.7700	1.0951	2.7621	3.9010	2.5609	3.7743	3.1176		2.5533	1.7754	1.7693	3.7660	3.1132
H11	2.1643	3.7597	2.7700	2.7621	1.0951	3.9010	2.5609	3.1176	3.7743	2.5533		3.7660	3.1132	1.7754	1.7693
H12	2.1752	2.9524	2.7541	1.0911	3.4743	3.2500	3.1005	3.7610	2.5470	1.7754	3.7660		1.7687	4.3201	3.7724
H13	2.1788	3.0008	3.4754	1.0928	2.7688	2.6025	3.7658	4.3268	3.7638	1.7693	3.1132	1.7687		3.7724	2.5699
H14	2.1752	2.9524	2.7541	3.4743	1.0911	3.2500	3.1005	2.5470	3.7610	3.7660	1.7754	4.3201	3.7724		1.7687
H15	2.1788	3.0008	3.4754	2.7688	1.0928	2.6025	3.7658	3.7638	4.3268	3.1132	1.7693	3.7724	2.5699	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.438	C1	C3	H7	109.446
C1	C3	H8	111.213	C1	C3	H9	111.213
C1	C4	H10	109.884	C1	C4	H12	110.983
C1	C4	H13	111.173	C1	C5	H11	109.884
C1	C5	H14	110.983	C1	C5	H15	111.173
S2	C1	C3	105.423	S2	C1	C4	109.965
S2	C1	C5	109.965	C3	C1	C4	110.356
C3	C1	C5	110.356	C4	C1	C5	110.654
H7	C3	H8	108.200	H7	C3	H9	108.200
H8	C3	H9	108.472	H10	C4	H12	108.599
H10	C4	H13	107.936	H11	C5	H14	108.599
H11	C5	H15	107.936	H12	C4	H13	108.171
H14	C5	H15	108.171

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

using model chemistry: B2PLYP/6-311G**

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	-0.391
2	S	-0.015
3	C	-0.254
4	C	-0.216
5	C	-0.216
6	H	0.054
7	H	0.110
8	H	0.126
9	H	0.126
10	H	0.103
11	H	0.103
12	H	0.128
13	H	0.107
14	H	0.128
15	H	0.107

	x	y	z	Total
	1.614	-0.799	0.000	1.801
CHELPG
AIM
ESP

	x	y	z
x	10.920	0.046	0.000
y	0.046	9.340	0.000
z	0.000	0.000	8.703

<r²>	165.859
(<r²>)^1/2	12.879

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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