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	hartrees
Energy at 0K	-556.226462
Energy at 298.15K	-556.236959
Nuclear repulsion energy	232.741912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3069	3027	25.79
2	A	3063	3021	26.90
3	A	3057	3015	54.27
4	A	3051	3010	11.44
5	A	3048	3007	1.62
6	A	2989	2948	33.72
7	A	2979	2938	18.64
8	A	2974	2934	20.83
9	A	2967	2926	4.22
10	A	2635	2599	16.09
11	A	1472	1452	8.00
12	A	1469	1449	8.31
13	A	1459	1439	2.98
14	A	1450	1430	0.56
15	A	1438	1418	3.75
16	A	1383	1364	7.34
17	A	1364	1346	6.53
18	A	1332	1314	2.85
19	A	1316	1298	1.79
20	A	1240	1223	26.13
21	A	1205	1188	5.15
22	A	1165	1149	5.37
23	A	1119	1104	3.59
24	A	1058	1043	3.35
25	A	955	942	2.17
26	A	944	931	1.21
27	A	909	896	2.09
28	A	882	870	2.10
29	A	854	842	2.97
30	A	782	771	3.41
31	A	711	701	2.18
32	A	412	406	0.17
33	A	381	376	1.23
34	A	328	323	0.17
35	A	246	243	0.12
36	A	222	218	0.17
37	A	198	196	2.35
38	A	162	160	13.67
39	A	85	84	10.61

Atom	x (Å)	y (Å)	z (Å)
C1	1.000	1.458	0.165
H2	0.090	2.042	-0.048
H3	1.167	1.487	1.257
H4	1.850	1.965	-0.319
S5	-1.914	0.067	-0.122
H6	-2.708	-0.890	0.424
C7	2.176	-0.775	-0.057
H8	2.115	-1.808	-0.437
H9	3.035	-0.286	-0.545
H10	2.390	-0.823	1.025
C11	-0.303	-0.734	0.321
H12	-0.327	-1.778	-0.029
H13	-0.190	-0.736	1.419
C14	0.879	0.007	-0.326
H15	0.704	0.021	-1.419

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1017	1.1044	1.1024	3.2416	4.3955	2.5328	3.5034	2.7727	2.8059	2.5541	3.5023	2.7926	1.5361	2.1588
H2	1.1017		1.7802	1.7822	2.8153	4.0801	3.5044	4.3676	3.7865	3.8273	2.8277	3.8427	3.1541	2.1997	2.5176
H3	1.1044	1.7802		1.7826	3.6619	4.6208	2.8036	3.8246	3.1432	2.6244	2.8227	3.8138	2.6093	2.1858	3.0858
H4	1.1024	1.7822	1.7826		4.2205	5.4290	2.7708	3.7841	2.5534	3.1413	3.5112	4.3394	3.8049	2.1852	2.5101
S5	3.2416	2.8153	3.6619	4.2205		1.3572	4.1760	4.4557	4.9801	4.5425	1.8525	2.4356	2.4476	2.8012	2.9226
H6	4.3955	4.0801	4.6208	5.4290	1.3572		4.9084	4.9848	5.8554	5.1336	2.4115	2.5815	2.7113	3.7723	3.9836
C7	2.5328	3.5044	2.8036	2.7708	4.1760	4.9084		1.1028	1.1024	1.1043	2.5081	2.6961	2.7894	1.5378	2.1571
H8	3.5034	4.3676	3.8246	3.7841	4.4557	4.9848	1.1028		1.7821	1.7839	2.7532	2.4760	3.1485	2.1995	2.5109
H9	2.7727	3.7865	3.1432	2.5534	4.9801	5.8554	1.1024	1.7821		1.7798	3.4781	3.7142	3.8032	2.1873	2.5087
H10	2.8059	3.8273	2.6244	3.1413	4.5425	5.1336	1.1043	1.7839	1.7798		2.7854	3.0667	2.6120	2.1904	3.0868
C11	2.5541	2.8277	2.8227	3.5112	1.8525	2.4115	2.5081	2.7532	3.4781	2.7854		1.1019	1.1040	1.5380	2.1481
H12	3.5023	3.8427	3.8138	4.3394	2.4356	2.5815	2.6961	2.4760	3.7142	3.0667	1.1019		1.7900	2.1745	2.4964
H13	2.7926	3.1541	2.6093	3.8049	2.4476	2.7113	2.7894	3.1485	3.8032	2.6120	1.1040	1.7900		2.1775	3.0710
C14	1.5361	2.1997	2.1858	2.1852	2.8012	3.7723	1.5378	2.1995	2.1873	2.1904	1.5380	2.1745	2.1775		1.1072
H15	2.1588	2.5176	3.0858	2.5101	2.9226	3.9836	2.1571	2.5109	2.5087	3.0868	2.1481	2.4964	3.0710	1.1072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.968	C1	C14	C11	112.374
C1	C14	H15	108.427	H2	C1	H3	107.593
H2	C1	H4	107.916	H2	C1	C14	111.959
H3	C1	H4	107.758	H3	C1	C14	110.685
H4	C1	C14	110.763	S5	C11	H12	108.362
S5	C11	H13	109.129	S5	C11	C14	111.083
H6	S5	C11	96.188	C7	C14	C11	109.260
C7	C14	H15	108.179	H8	C7	H9	107.828
H8	C7	H10	107.854	H8	C7	C14	111.742
H9	C7	H10	107.516	H9	C7	C14	110.798
H10	C7	C14	110.930	C11	C14	H15	107.483
H12	C11	H13	108.481	H12	C11	C14	109.808
H13	C11	C14	109.923

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

using model chemistry: PBEPBE/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	-0.356
2	H	0.141
3	H	0.118
4	H	0.119
5	S	-0.068
6	H	0.072
7	C	-0.356
8	H	0.118
9	H	0.124
10	H	0.119
11	C	-0.355
12	H	0.147
13	H	0.146
14	C	-0.097
15	H	0.127

	x	y	z	Total
	1.103	-1.183	0.626	1.735
CHELPG
AIM
ESP

	x	y	z
x	11.106	-0.025	-0.035
y	-0.025	8.626	-0.234
z	-0.035	-0.234	7.518

<r²>	203.271
(<r²>)^1/2	14.257

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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