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	hartrees
Energy at 0K	-553.792445
Energy at 298.15K	-553.802934
Nuclear repulsion energy	230.703258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3042	3022	45.10
2	A	3040	3020	36.59
3	A	3034	3014	43.15
4	A	3028	3009	8.97
5	A	3025	3005	4.71
6	A	2986	2967	27.67
7	A	2973	2953	12.70
8	A	2969	2950	5.02
9	A	2966	2946	20.22
10	A	2588	2572	23.66
11	A	1538	1528	14.39
12	A	1535	1525	4.44
13	A	1525	1515	4.22
14	A	1518	1508	0.15
15	A	1496	1486	4.75
16	A	1432	1423	7.61
17	A	1415	1405	7.27
18	A	1362	1354	3.56
19	A	1344	1336	0.60
20	A	1276	1267	26.34
21	A	1239	1231	2.24
22	A	1177	1170	7.81
23	A	1121	1114	5.62
24	A	1077	1070	4.26
25	A	963	957	1.26
26	A	956	950	0.36
27	A	930	924	2.57
28	A	878	873	0.56
29	A	868	863	4.91
30	A	754	749	2.99
31	A	686	682	3.74
32	A	415	412	0.23
33	A	386	384	1.17
34	A	325	323	0.34
35	A	251	250	0.12
36	A	229	227	0.08
37	A	203	202	2.00
38	A	146	145	7.89
39	A	68	68	14.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.007	1.471	0.170
H2	0.085	2.040	-0.031
H3	1.188	1.478	1.259
H4	1.849	1.981	-0.327
S5	-1.936	0.066	-0.123
H6	-2.725	-0.902	0.416
C7	2.204	-0.779	-0.058
H8	2.139	-1.813	-0.435
H9	3.057	-0.281	-0.550
H10	2.403	-0.812	1.028
C11	-0.303	-0.742	0.332
H12	-0.326	-1.787	-0.013
H13	-0.181	-0.722	1.428
C14	0.887	0.006	-0.341
H15	0.710	0.019	-1.431

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1020	1.1041	1.1029	3.2742	4.4294	2.5584	3.5261	2.7915	2.8099	2.5763	3.5249	2.7928	1.5561	2.1820
H2	1.1020		1.7883	1.7895	2.8266	4.0932	3.5266	4.3852	3.8069	3.8246	2.8323	3.8492	3.1348	2.2084	2.5370
H3	1.1041	1.7883		1.7905	3.6963	4.6568	2.8032	3.8217	3.1403	2.6023	2.8297	3.8172	2.5961	2.1946	3.0977
H4	1.1029	1.7895	1.7905		4.2469	5.4579	2.7957	3.8072	2.5749	3.1536	3.5327	4.3625	3.8085	2.1974	2.5239
S5	3.2742	2.8266	3.6963	4.2469		1.3605	4.2263	4.4986	5.0236	4.5739	1.8785	2.4572	2.4712	2.8322	2.9520
H6	4.4294	4.0932	4.6568	5.4579	1.3605		4.9535	5.0211	5.8950	5.1646	2.4290	2.5922	2.7438	3.8004	4.0072
C7	2.5584	3.5266	2.8032	2.7957	4.2263	4.9535		1.1033	1.1030	1.1040	2.5374	2.7246	2.8103	1.5590	2.1808
H8	3.5261	4.3852	3.8217	3.8072	4.4986	5.0211	1.1033		1.7895	1.7922	2.7747	2.5014	3.1690	2.2103	2.5281
H9	2.7915	3.8069	3.1403	2.5749	5.0236	5.8950	1.1030	1.7895		1.7886	3.5041	3.7421	3.8195	2.1991	2.5254
H10	2.8099	3.8246	2.6023	3.1536	4.5739	5.1646	1.1040	1.7922	1.7886		2.7941	3.0792	2.6156	2.1997	3.0989
C11	2.5763	2.8323	2.8297	3.5327	1.8785	2.4290	2.5374	2.7747	3.5041	2.7941		1.1011	1.1021	1.5579	2.1711
H12	3.5249	3.8492	3.8172	4.3625	2.4572	2.5922	2.7246	2.5014	3.7421	3.0792	1.1011		1.7978	2.1894	2.5188
H13	2.7928	3.1348	2.5961	3.8085	2.4712	2.7438	2.8103	3.1690	3.8195	2.6156	1.1021	1.7978		2.1899	3.0845
C14	1.5561	2.2084	2.1946	2.1974	2.8322	3.8004	1.5590	2.2103	2.1991	2.1997	1.5579	2.1894	2.1899		1.1051
H15	2.1820	2.5370	3.0977	2.5239	2.9520	4.0072	2.1808	2.5281	2.5254	3.0989	2.1711	2.5188	3.0845	1.1051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.426	C1	C14	C11	111.648
C1	C14	H15	108.980	H2	C1	H3	108.309
H2	C1	H4	108.500	H2	C1	C14	111.218
H3	C1	H4	108.438	H3	C1	C14	110.007
H4	C1	C14	110.293	S5	C11	H12	108.266
S5	C11	H13	109.228	S5	C11	C14	110.663
H6	S5	C11	95.839	C7	C14	C11	108.992
C7	C14	H15	108.691	H8	C7	H9	108.405
H8	C7	H10	108.572	H8	C7	C14	111.085
H9	C7	H10	108.275	H9	C7	C14	110.222
H10	C7	C14	110.205	C11	C14	H15	108.027
H12	C11	H13	109.366	H12	C11	C14	109.653
H13	C11	C14	109.639

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

using model chemistry: BLYP/3-21G*

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	-0.504
2	H	0.199
3	H	0.173
4	H	0.175
5	S	-0.084
6	H	0.111
7	C	-0.495
8	H	0.174
9	H	0.180
10	H	0.175
11	C	-0.466
12	H	0.202
13	H	0.200
14	C	-0.232
15	H	0.192

	x	y	z	Total
	1.118	-1.138	0.609	1.708
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>	206.766
(<r²>)^1/2	14.379

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

using model chemistry: BLYP/3-21G*

States and conformations

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