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	hartrees
Energy at 0K	-556.631459
Energy at 298.15K	-556.642133
Nuclear repulsion energy	234.081874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3022	21.21
2	A	3145	3014	26.92
3	A	3139	3008	52.36
4	A	3134	3003	9.77
5	A	3131	3001	1.43
6	A	3070	2942	30.49
7	A	3055	2928	21.05
8	A	3051	2924	23.15
9	A	3046	2919	6.46
10	A	2719	2606	6.30
11	A	1487	1425	5.88
12	A	1480	1419	12.51
13	A	1473	1412	3.12
14	A	1462	1401	0.63
15	A	1454	1394	3.29
16	A	1406	1348	7.19
17	A	1393	1335	7.28
18	A	1367	1310	1.46
19	A	1351	1295	1.00
20	A	1266	1214	18.36
21	A	1231	1180	5.86
22	A	1200	1150	5.73
23	A	1155	1107	3.12
24	A	1082	1037	3.11
25	A	985	944	1.80
26	A	971	931	0.98
27	A	929	890	1.76
28	A	911	873	1.66
29	A	875	838	2.68
30	A	816	782	3.10
31	A	741	710	1.55
32	A	424	406	0.14
33	A	391	375	0.95
34	A	337	323	0.10
35	A	253	242	0.11
36	A	224	214	0.11
37	A	204	196	1.99
38	A	172	165	13.56
39	A	85	81	7.77

Atom	x (Å)	y (Å)	z (Å)
C1	1.006	1.448	0.168
H2	0.095	2.032	-0.024
H3	1.198	1.478	1.253
H4	1.844	1.953	-0.334
S5	-1.901	0.061	-0.135
H6	-2.697	-0.817	0.518
C7	2.156	-0.779	-0.066
H8	2.086	-1.806	-0.453
H9	3.014	-0.294	-0.554
H10	2.377	-0.839	1.011
C11	-0.307	-0.718	0.334
H12	-0.325	-1.767	0.008
H13	-0.203	-0.697	1.430
C14	0.871	0.007	-0.318
H15	0.687	0.023	-1.407

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0990	1.1020	1.0998	3.2348	4.3541	2.5172	3.4846	2.7548	2.7968	2.5376	3.4832	2.7666	1.5261	2.1472
H2	1.0990		1.7757	1.7779	2.8075	4.0256	3.4860	4.3455	3.7701	3.8112	2.8022	3.8228	3.1068	2.1883	2.5096
H3	1.1020	1.7757		1.7780	3.6790	4.5794	2.7839	3.8058	3.1148	2.6109	2.8156	3.7945	2.5929	2.1761	3.0739
H4	1.0998	1.7779	1.7780		4.2002	5.3862	2.7623	3.7685	2.5426	3.1446	3.4931	4.3194	3.7845	2.1749	2.4920
S5	3.2348	2.8075	3.6790	4.2002		1.3530	4.1437	4.4144	4.9458	4.5199	1.8356	2.4183	2.4306	2.7786	2.8839
H6	4.3541	4.0256	4.5794	5.3862	1.3530		4.8874	4.9793	5.8337	5.0976	2.3989	2.6052	2.6576	3.7556	3.9823
C7	2.5172	3.4860	2.7839	2.7623	4.1437	4.8874		1.1000	1.0998	1.1018	2.4955	2.6714	2.7946	1.5273	2.1445
H8	3.4846	4.3455	3.8058	3.7685	4.4144	4.9793	1.1000		1.7772	1.7793	2.7439	2.4550	3.1650	2.1873	2.4929
H9	2.7548	3.7701	3.1148	2.5426	4.9458	5.8337	1.0998	1.7772		1.7757	3.4633	3.6925	3.8010	2.1771	2.4988
H10	2.7968	3.8112	2.6109	3.1446	4.5199	5.0976	1.1018	1.7793	1.7757		2.7707	3.0283	2.6178	2.1800	3.0739
C11	2.5376	2.8022	2.8156	3.4931	1.8356	2.3989	2.4955	2.7439	3.4633	2.7707		1.0991	1.1012	1.5288	2.1369
H12	3.4832	3.8228	3.7945	4.3194	2.4183	2.6052	2.6714	2.4550	3.6925	3.0283	1.0991		1.7842	2.1646	2.4963
H13	2.7666	3.1068	2.5929	3.7845	2.4306	2.6576	2.7946	3.1650	3.8010	2.6178	1.1012	1.7842		2.1690	3.0592
C14	1.5261	2.1883	2.1761	2.1749	2.7786	3.7556	1.5273	2.1873	2.1771	2.1800	1.5288	2.1646	2.1690		1.1045
H15	2.1472	2.5096	3.0739	2.4920	2.8839	3.9823	2.1445	2.4929	2.4988	3.0739	2.1369	2.4963	3.0592	1.1045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	111.053	C1	C14	C11	112.335
C1	C14	H15	108.355	H2	C1	H3	107.570
H2	C1	H4	107.916	H2	C1	C14	111.914
H3	C1	H4	107.716	H3	C1	C14	110.756
H4	C1	C14	110.798	S5	C11	H12	108.356
S5	C11	H13	109.146	S5	C11	C14	111.029
H6	S5	C11	96.415	C7	C14	C11	109.480
C7	C14	H15	108.063	H8	C7	H9	107.776
H8	C7	H10	107.816	H8	C7	C14	111.685
H9	C7	H10	107.516	H9	C7	C14	110.880
H10	C7	C14	110.992	C11	C14	H15	107.389
H12	C11	H13	108.360	H12	C11	C14	109.834
H13	C11	C14	110.056

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

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.034
2	H	0.055
3	H	0.039
4	H	0.040
5	S	-0.121
6	H	0.090
7	C	-0.037
8	H	0.039
9	H	0.042
10	H	0.040
11	C	-0.123
12	H	0.069
13	H	0.068
14	C	-0.205
15	H	0.038

	x	y	z	Total
	0.963	-1.045	0.651	1.563
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>	201.140
(<r²>)^1/2	14.182

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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