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	hartrees
Energy at 0K	-556.657703
Energy at 298.15K	-556.668380
Nuclear repulsion energy	234.706556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	2995	32.83
2	A	3131	2989	44.94
3	A	3129	2986	46.16
4	A	3122	2979	26.40
5	A	3117	2975	8.83
6	A	3072	2932	37.09
7	A	3053	2914	23.88
8	A	3048	2909	26.01
9	A	3047	2908	2.74
10	A	2673	2551	12.91
11	A	1530	1460	18.31
12	A	1525	1456	6.53
13	A	1515	1446	5.02
14	A	1506	1437	0.31
15	A	1494	1426	4.50
16	A	1438	1373	11.32
17	A	1421	1356	9.77
18	A	1389	1326	2.60
19	A	1373	1311	3.46
20	A	1302	1243	26.68
21	A	1256	1199	5.62
22	A	1210	1155	5.68
23	A	1163	1110	3.76
24	A	1106	1056	6.30
25	A	992	947	2.06
26	A	981	936	0.67
27	A	942	899	1.86
28	A	919	877	2.66
29	A	889	848	3.55
30	A	816	779	3.47
31	A	742	708	1.73
32	A	426	407	0.12
33	A	395	377	1.38
34	A	341	325	0.16
35	A	251	240	0.07
36	A	226	215	0.27
37	A	205	196	1.94
38	A	162	154	16.74
39	A	81	78	12.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.996	1.446	0.165
H2	0.105	2.036	-0.054
H3	1.154	1.478	1.247
H4	1.847	1.942	-0.309
S5	-1.897	0.065	-0.124
H6	-2.689	-0.865	0.446
C7	2.155	-0.773	-0.058
H8	2.094	-1.796	-0.437
H9	3.009	-0.292	-0.541
H10	2.371	-0.825	1.013
C11	-0.306	-0.724	0.323
H12	-0.327	-1.760	-0.019
H13	-0.195	-0.719	1.410
C14	0.869	0.006	-0.323
H15	0.696	0.021	-1.406

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0914	1.0944	1.0924	3.2193	4.3588	2.5128	3.4752	2.7509	2.7864	2.5353	3.4731	2.7673	1.5252	2.1419
H2	1.0914		1.7627	1.7630	2.8099	4.0577	3.4772	4.3344	3.7534	3.8021	2.8150	3.8200	3.1341	2.1851	2.4972
H3	1.0944	1.7627		1.7653	3.6316	4.5713	2.7874	3.7994	3.1254	2.6143	2.7987	3.7787	2.5834	2.1706	3.0613
H4	1.0924	1.7630	1.7653		4.1923	5.3869	2.7437	3.7486	2.5288	3.1108	3.4840	4.3029	3.7691	2.1685	2.4937
S5	3.2193	2.8099	3.6316	4.1923		1.3477	4.1390	4.4155	4.9370	4.5060	1.8319	2.4098	2.4221	2.7747	2.8934
H6	4.3588	4.0577	4.5713	5.3869	1.3477		4.8713	4.9525	5.8111	5.0916	2.3906	2.5680	2.6773	3.7433	3.9589
C7	2.5128	3.4772	2.7874	2.7437	4.1390	4.8713		1.0928	1.0924	1.0942	2.4907	2.6720	2.7718	1.5265	2.1389
H8	3.4752	4.3344	3.7994	3.7486	4.4155	4.9525	1.0928		1.7638	1.7670	2.7361	2.4578	3.1322	2.1822	2.4892
H9	2.7509	3.7534	3.1254	2.5288	4.9370	5.8111	1.0924	1.7638		1.7629	3.4525	3.6823	3.7757	2.1711	2.4889
H10	2.7864	3.8021	2.6143	3.1108	4.5060	5.0916	1.0942	1.7670	1.7629		2.7661	3.0365	2.5987	2.1750	3.0614
C11	2.5353	2.8150	2.7987	3.4840	1.8319	2.3906	2.4907	2.7361	3.4525	2.7661		1.0910	1.0929	1.5267	2.1321
H12	3.4731	3.8200	3.7787	4.3029	2.4098	2.5680	2.6720	2.4578	3.6823	3.0365	1.0910		1.7723	2.1551	2.4784
H13	2.7673	3.1341	2.5834	3.7691	2.4221	2.6773	2.7718	3.1322	3.7757	2.5987	1.0929	1.7723		2.1594	3.0448
C14	1.5252	2.1851	2.1706	2.1685	2.7747	3.7433	1.5265	2.1822	2.1711	2.1750	1.5267	2.1551	2.1594		1.0968
H15	2.1419	2.4972	3.0613	2.4937	2.8934	3.9589	2.1389	2.4892	2.4889	3.0614	2.1321	2.4784	3.0448	1.0968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.857	C1	C14	C11	112.346
C1	C14	H15	108.451	H2	C1	H3	107.500
H2	C1	H4	107.670	H2	C1	C14	112.196
H3	C1	H4	107.656	H3	C1	C14	110.838
H4	C1	C14	110.788	S5	C11	H12	108.385
S5	C11	H13	109.189	S5	C11	C14	111.081
H6	S5	C11	96.310	C7	C14	C11	109.325
C7	C14	H15	108.126	H8	C7	H9	107.633
H8	C7	H10	107.786	H8	C7	C14	111.773
H9	C7	H10	107.452	H9	C7	C14	110.906
H10	C7	C14	111.101	C11	C14	H15	107.590
H12	C11	H13	108.492	H12	C11	C14	109.704
H13	C11	C14	109.934

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

using model chemistry: mPW1PW91/6-311G*

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	-0.641
2	H	0.252
3	H	0.218
4	H	0.225
5	S	-0.118
6	H	0.156
7	C	-0.639
8	H	0.225
9	H	0.230
10	H	0.220
11	C	-0.576
12	H	0.257
13	H	0.251
14	C	-0.296
15	H	0.236

	x	y	z	Total
	1.098	-1.199	0.652	1.751
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>	200.790
(<r²>)^1/2	14.170

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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