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	hartrees
Energy at 0K	-556.474974
Energy at 298.15K	-556.485687
HF Energy	-556.474974
Nuclear repulsion energy	241.480043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3025	23.61
2	A'	3137	3005	26.78
3	A'	3126	2993	41.69
4	A'	3054	2925	27.26
5	A'	3045	2916	35.23
6	A'	2525	2418	51.21
7	A'	1553	1488	12.57
8	A'	1539	1474	13.00
9	A'	1527	1463	1.21
10	A'	1470	1408	2.06
11	A'	1444	1383	20.85
12	A'	1290	1236	2.85
13	A'	1221	1170	62.49
14	A'	1079	1033	1.48
15	A'	966	926	1.14
16	A'	843	807	5.03
17	A'	824	789	4.69
18	A'	561	537	11.25
19	A'	395	378	1.38
20	A'	365	350	1.49
21	A'	291	279	0.78
22	A'	276	265	1.17
23	A"	3158	3024	31.74
24	A"	3153	3020	0.01
25	A"	3120	2988	1.17
26	A"	3041	2912	18.56
27	A"	1541	1476	10.33
28	A"	1525	1460	1.14
29	A"	1515	1451	0.01
30	A"	1444	1383	17.60
31	A"	1283	1228	8.96
32	A"	1072	1027	0.01
33	A"	999	957	0.02
34	A"	961	920	0.71
35	A"	402	385	0.50
36	A"	296	284	3.15
37	A"	276	264	0.00
38	A"	241	231	6.34
39	A"	205	196	19.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.388	-0.007	0.000
S2	-1.541	0.092	0.000
C3	0.850	1.453	0.000
C4	0.850	-0.735	1.265
C5	0.850	-0.735	-1.265
H6	-1.764	-1.268	0.000
H7	1.947	1.487	0.000
H8	0.492	1.983	-0.889
H9	0.492	1.983	0.889
H10	1.948	-0.757	1.298
H11	1.948	-0.757	-1.298
H12	0.486	-0.230	2.164
H13	0.495	-1.771	1.284
H14	0.486	-0.230	-2.164
H15	0.495	-1.771	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9315	1.5322	1.5307	1.5307	2.4940	2.1601	2.1821	2.1821	2.1637	2.1637	2.1781	2.1841	2.1781	2.1841
S2	1.9315		2.7519	2.8291	2.8291	1.3782	3.7571	2.9152	2.9152	3.8187	3.8187	2.9832	3.0438	2.9832	3.0438
C3	1.5322	2.7519		2.5272	2.5272	3.7738	1.0974	1.0948	1.0948	2.7880	2.7880	2.7659	3.4887	2.7659	3.4887
C4	1.5307	2.8291	2.5272		2.5297	2.9532	2.7819	3.4858	2.7669	1.0986	2.7882	1.0939	1.0960	3.4853	2.7742
C5	1.5307	2.8291	2.5272	2.5297		2.9532	2.7819	2.7669	3.4858	2.7882	1.0986	3.4853	2.7742	1.0939	1.0960
H6	2.4940	1.3782	3.7738	2.9532	2.9532		4.6224	4.0556	4.0556	3.9662	3.9662	3.2906	2.6466	3.2906	2.6466
H7	2.1601	3.7571	1.0974	2.7819	2.7819	4.6224		1.7758	1.7758	2.5919	2.5919	3.1252	3.7913	3.1252	3.7913
H8	2.1821	2.9152	1.0948	3.4858	2.7669	4.0556	1.7758		1.7771	3.7955	3.1293	3.7706	4.3372	2.5543	3.7748
H9	2.1821	2.9152	1.0948	2.7669	3.4858	4.0556	1.7758	1.7771		3.1293	3.7955	2.5543	3.7748	3.7706	4.3372
H10	2.1637	3.8187	2.7880	1.0986	2.7882	3.9662	2.5919	3.7955	3.1293		2.5959	1.7792	1.7729	3.7951	3.1319
H11	2.1637	3.8187	2.7880	2.7882	1.0986	3.9662	2.5919	3.1293	3.7955	2.5959		3.7951	3.1319	1.7792	1.7729
H12	2.1781	2.9832	2.7659	1.0939	3.4853	3.2906	3.1252	3.7706	2.5543	1.7792	3.7951		1.7750	4.3289	3.7770
H13	2.1841	3.0438	3.4887	1.0960	2.7742	2.6466	3.7913	4.3372	3.7748	1.7729	3.1319	1.7750		3.7770	2.5676
H14	2.1781	2.9832	2.7659	3.4853	1.0939	3.2906	3.1252	2.5543	3.7706	3.7951	1.7792	4.3289	3.7770		1.7750
H15	2.1841	3.0438	3.4887	2.7742	1.0960	2.6466	3.7913	3.7748	4.3372	3.1319	1.7729	3.7770	2.5676	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.360	C1	C3	H7	109.346
C1	C3	H8	111.241	C1	C3	H9	111.241
C1	C4	H10	109.664	C1	C4	H12	111.078
C1	C4	H13	111.434	C1	C5	H11	109.664
C1	C5	H14	111.078	C1	C5	H15	111.434
S2	C1	C3	104.626	S2	C1	C4	109.055
S2	C1	C5	109.055	C3	C1	C4	111.199
C3	C1	C5	111.199	C4	C1	C5	111.446
H7	C3	H8	108.205	H7	C3	H9	108.205
H8	C3	H9	108.505	H10	C4	H12	108.480
H10	C4	H13	107.774	H11	C5	H14	108.480
H11	C5	H15	107.774	H12	C4	H13	108.303
H14	C5	H15	108.303

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

using model chemistry: B3PW91/6-31G

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	-0.256
2	S	-0.001
3	C	-0.450
4	C	-0.436
5	C	-0.436
6	H	0.048
7	H	0.165
8	H	0.179
9	H	0.179
10	H	0.162
11	H	0.162
12	H	0.182
13	H	0.160
14	H	0.182
15	H	0.160

	x	y	z	Total
	2.031	-1.047	0.000	2.286
CHELPG
AIM
ESP

	x	y	z
x	10.218	0.195	0.000
y	0.195	8.497	0.000
z	0.000	0.000	7.530

<r²>	168.834
(<r²>)^1/2	12.994

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

using model chemistry: B3PW91/6-31G

States and conformations

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