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	hartrees
Energy at 0K	-556.233009
Energy at 298.15K	-556.243485
Nuclear repulsion energy	232.580339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3062	3027	24.97
2	A	3054	3020	30.30
3	A	3049	3014	52.42
4	A	3044	3009	9.85
5	A	3041	3007	5.38
6	A	2984	2950	33.89
7	A	2972	2938	24.68
8	A	2967	2933	28.21
9	A	2959	2925	4.76
10	A	2635	2605	12.02
11	A	1463	1446	15.71
12	A	1460	1443	8.47
13	A	1449	1433	5.01
14	A	1441	1425	0.56
15	A	1429	1413	3.98
16	A	1375	1359	10.85
17	A	1356	1340	9.54
18	A	1324	1309	2.47
19	A	1310	1295	2.39
20	A	1239	1225	25.96
21	A	1199	1185	5.15
22	A	1160	1146	5.12
23	A	1114	1101	3.63
24	A	1055	1043	3.64
25	A	952	941	1.80
26	A	941	930	1.04
27	A	906	896	1.93
28	A	880	869	1.86
29	A	853	843	3.07
30	A	779	771	3.54
31	A	709	701	1.70
32	A	414	409	0.11
33	A	381	377	1.38
34	A	329	325	0.16
35	A	243	240	0.17
36	A	216	213	0.13
37	A	198	196	2.12
38	A	157	155	13.07
39	A	84	83	10.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.006	1.458	0.166
H2	0.097	2.047	-0.043
H3	1.179	1.488	1.257
H4	1.856	1.963	-0.323
S5	-1.916	0.066	-0.125
H6	-2.710	-0.878	0.442
C7	2.175	-0.779	-0.060
H8	2.110	-1.813	-0.442
H9	3.034	-0.292	-0.550
H10	2.393	-0.829	1.022
C11	-0.305	-0.730	0.327
H12	-0.326	-1.777	-0.017
H13	-0.193	-0.723	1.425
C14	0.878	0.007	-0.324
H15	0.701	0.021	-1.418

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1022	1.1051	1.1030	3.2499	4.3979	2.5346	3.5055	2.7732	2.8087	2.5561	3.5036	2.7894	1.5372	2.1601
H2	1.1022		1.7812	1.7828	2.8257	4.0828	3.5072	4.3708	3.7881	3.8304	2.8299	3.8471	3.1481	2.2019	2.5211
H3	1.1051	1.7812		1.7836	3.6759	4.6245	2.8044	3.8268	3.1422	2.6259	2.8260	3.8140	2.6070	2.1870	3.0876
H4	1.1030	1.7828	1.7836		4.2269	5.4316	2.7727	3.7856	2.5537	3.1451	3.5133	4.3404	3.8036	2.1864	2.5100
S5	3.2499	2.8257	3.6759	4.2269		1.3572	4.1778	4.4546	4.9816	4.5478	1.8529	2.4368	2.4488	2.8021	2.9196
H6	4.3979	4.0828	4.6245	5.4316	1.3572		4.9114	4.9890	5.8587	5.1357	2.4121	2.5891	2.7071	3.7742	3.9877
C7	2.5346	3.5072	2.8044	2.7727	4.1778	4.9114		1.1034	1.1030	1.1050	2.5103	2.6926	2.7955	1.5391	2.1575
H8	3.5055	4.3708	3.8268	3.7856	4.4546	4.9890	1.1034		1.7829	1.7856	2.7563	2.4732	3.1588	2.2008	2.5104
H9	2.7732	3.7881	3.1422	2.5537	4.9816	5.8587	1.1030	1.7829		1.7810	3.4804	3.7123	3.8082	2.1884	2.5088
H10	2.8087	3.8304	2.6259	3.1451	4.5478	5.1357	1.1050	1.7856	1.7810		2.7876	3.0607	2.6188	2.1920	3.0881
C11	2.5561	2.8299	2.8260	3.5133	1.8529	2.4121	2.5103	2.7563	3.4804	2.7876		1.1023	1.1044	1.5386	2.1495
H12	3.5036	3.8471	3.8140	4.3404	2.4368	2.5891	2.6926	2.4732	3.7123	3.0607	1.1023		1.7917	2.1742	2.5001
H13	2.7894	3.1481	2.6070	3.8036	2.4488	2.7071	2.7955	3.1588	3.8082	2.6188	1.1044	1.7917		2.1774	3.0719
C14	1.5372	2.2019	2.1870	2.1864	2.8021	3.7742	1.5391	2.2008	2.1884	2.1920	1.5386	2.1742	2.1774		1.1078
H15	2.1601	2.5211	3.0876	2.5100	2.9196	3.9877	2.1575	2.5104	2.5088	3.0881	2.1495	2.5001	3.0719	1.1078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.959	C1	C14	C11	112.411
C1	C14	H15	108.415	H2	C1	H3	107.600
H2	C1	H4	107.898	H2	C1	C14	112.019
H3	C1	H4	107.758	H3	C1	C14	110.660
H4	C1	C14	110.737	S5	C11	H12	108.401
S5	C11	H13	109.160	S5	C11	C14	111.086
H6	S5	C11	96.200	C7	C14	C11	109.302
C7	C14	H15	108.087	H8	C7	H9	107.808
H8	C7	H10	107.911	H8	C7	C14	111.725
H9	C7	H10	107.531	H9	C7	C14	110.765
H10	C7	C14	110.931	C11	C14	H15	107.512
H12	C11	H13	108.570	H12	C11	C14	109.724
H13	C11	C14	109.848

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

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

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	-0.594
2	H	0.179
3	H	0.169
4	H	0.165
5	S	-0.069
6	H	0.079
7	C	-0.681
8	H	0.166
9	H	0.172
10	H	0.170
11	C	-0.576
12	H	0.198
13	H	0.202
14	C	0.245
15	H	0.176

	x	y	z	Total
	1.102	-1.171	0.611	1.721
CHELPG
AIM
ESP

	x	y	z
x	12.509	-0.151	0.046
y	-0.151	10.001	0.030
z	0.046	0.030	9.115

<r²>	204.297
(<r²>)^1/2	14.293

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

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

States and conformations

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