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	hartrees
Energy at 0K	-556.603278
Energy at 298.15K	-556.613956
Nuclear repulsion energy	234.407141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	2997	26.75
2	A	3153	2990	32.31
3	A	3150	2987	53.66
4	A	3144	2982	11.39
5	A	3141	2979	6.50
6	A	3089	2929	32.67
7	A	3072	2913	20.93
8	A	3067	2908	22.51
9	A	3065	2907	4.01
10	A	2739	2597	22.76
11	A	1541	1461	12.94
12	A	1538	1459	6.31
13	A	1528	1449	3.75
14	A	1519	1441	0.64
15	A	1509	1431	4.63
16	A	1453	1378	9.00
17	A	1435	1361	7.61
18	A	1398	1326	3.04
19	A	1383	1312	2.65
20	A	1307	1239	25.92
21	A	1261	1196	4.88
22	A	1217	1154	5.70
23	A	1170	1109	3.44
24	A	1110	1053	3.53
25	A	997	945	1.93
26	A	986	935	0.75
27	A	947	898	2.00
28	A	925	877	2.83
29	A	892	846	2.67
30	A	820	778	3.00
31	A	746	708	1.83
32	A	426	404	0.12
33	A	395	374	1.20
34	A	340	323	0.15
35	A	253	240	0.08
36	A	227	215	0.28
37	A	206	196	2.18
38	A	168	159	15.37
39	A	84	80	11.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.001	1.448	0.165
H2	0.105	2.037	-0.052
H3	1.163	1.476	1.249
H4	1.852	1.942	-0.313
S5	-1.900	0.066	-0.124
H6	-2.693	-0.860	0.444
C7	2.157	-0.776	-0.058
H8	2.092	-1.800	-0.438
H9	3.012	-0.293	-0.542
H10	2.369	-0.827	1.016
C11	-0.307	-0.723	0.323
H12	-0.327	-1.762	-0.017
H13	-0.194	-0.719	1.412
C14	0.871	0.007	-0.324
H15	0.697	0.022	-1.408

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0935	1.0961	1.0944	3.2266	4.3648	2.5162	3.4795	2.7523	2.7877	2.5398	3.4788	2.7706	1.5275	2.1450
H2	1.0935		1.7677	1.7686	2.8132	4.0584	3.4813	4.3383	3.7571	3.8035	2.8160	3.8240	3.1347	2.1865	2.4999
H3	1.0961	1.7677		1.7697	3.6409	4.5798	2.7868	3.8003	3.1232	2.6101	2.8026	3.7824	2.5852	2.1721	3.0645
H4	1.0944	1.7686	1.7697		4.1998	5.3932	2.7470	3.7527	2.5288	3.1149	3.4890	4.3083	3.7739	2.1701	2.4942
S5	3.2266	2.8132	3.6409	4.1998		1.3445	4.1440	4.4179	4.9429	4.5082	1.8330	2.4142	2.4264	2.7789	2.8980
H6	4.3648	4.0584	4.5798	5.3932	1.3445		4.8770	4.9560	5.8174	5.0950	2.3931	2.5743	2.6846	3.7476	3.9629
C7	2.5162	3.4813	2.7868	2.7470	4.1440	4.8770		1.0947	1.0943	1.0960	2.4940	2.6729	2.7730	1.5289	2.1425
H8	3.4795	4.3383	3.8003	3.7527	4.4179	4.9560	1.0947		1.7690	1.7713	2.7377	2.4555	3.1330	2.1843	2.4919
H9	2.7523	3.7571	3.1232	2.5288	4.9429	5.8174	1.0943	1.7690		1.7674	3.4568	3.6854	3.7780	2.1729	2.4916
H10	2.7877	3.8035	2.6101	3.1149	4.5082	5.0950	1.0960	1.7713	1.7674		2.7666	3.0348	2.5955	2.1764	3.0648
C11	2.5398	2.8160	2.8026	3.4890	1.8330	2.3931	2.4940	2.7377	3.4568	2.7666		1.0933	1.0950	1.5297	2.1360
H12	3.4788	3.8240	3.7824	4.3083	2.4142	2.5743	2.6729	2.4555	3.6854	3.0348	1.0933		1.7742	2.1586	2.4840
H13	2.7706	3.1347	2.5852	3.7739	2.4264	2.6846	2.7730	3.1330	3.7780	2.5955	1.0950	1.7742		2.1621	3.0492
C14	1.5275	2.1865	2.1721	2.1701	2.7789	3.7476	1.5289	2.1843	2.1729	2.1764	1.5297	2.1586	2.1621		1.0980
H15	2.1450	2.4999	3.0645	2.4942	2.8980	3.9629	2.1425	2.4919	2.4916	3.0648	2.1360	2.4840	3.0492	1.0980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.827	C1	C14	C11	112.356
C1	C14	H15	108.466	H2	C1	H3	107.669
H2	C1	H4	107.872	H2	C1	C14	112.011
H3	C1	H4	107.787	H3	C1	C14	110.695
H4	C1	C14	110.642	S5	C11	H12	108.519
S5	C11	H13	109.331	S5	C11	C14	111.137
H6	S5	C11	96.519	C7	C14	C11	109.257
C7	C14	H15	108.172	H8	C7	H9	107.822
H8	C7	H10	107.905	H8	C7	C14	111.651
H9	C7	H10	107.589	H9	C7	C14	110.768
H10	C7	C14	110.940	C11	C14	H15	107.621
H12	C11	H13	108.346	H12	C11	C14	109.638
H13	C11	C14	109.814

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)

using model chemistry: mPW1PW91/6-31G*

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	-0.516
2	H	0.196
3	H	0.167
4	H	0.172
5	S	-0.093
6	H	0.105
7	C	-0.513
8	H	0.171
9	H	0.177
10	H	0.169
11	C	-0.464
12	H	0.200
13	H	0.196
14	C	-0.148
15	H	0.181

	x	y	z	Total
	1.098	-1.214	0.669	1.768
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	200.768
(<r²>)^1/2	14.169

All results from a given calculation for CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)