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	hartrees
Energy at 0K	-556.661327
Energy at 298.15K	-556.671898
Nuclear repulsion energy	232.811248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3005	27.46
2	A	3112	3000	28.81
3	A	3106	2994	43.20
4	A	3099	2988	36.49
5	A	3094	2983	8.95
6	A	3054	2945	32.94
7	A	3034	2925	26.67
8	A	3028	2919	27.92
9	A	3023	2915	5.17
10	A	2688	2592	14.73
11	A	1514	1459	14.66
12	A	1510	1456	6.54
13	A	1501	1447	4.37
14	A	1493	1440	0.82
15	A	1484	1431	3.96
16	A	1428	1377	8.94
17	A	1409	1359	7.10
18	A	1374	1325	2.91
19	A	1361	1312	2.54
20	A	1288	1242	30.01
21	A	1240	1196	4.01
22	A	1193	1151	5.80
23	A	1144	1103	3.52
24	A	1088	1049	3.33
25	A	973	939	1.10
26	A	968	933	0.38
27	A	937	903	1.60
28	A	905	873	2.42
29	A	880	848	2.32
30	A	793	765	3.33
31	A	720	694	2.20
32	A	425	410	0.10
33	A	392	378	1.39
34	A	337	325	0.19
35	A	247	238	0.16
36	A	220	212	0.15
37	A	204	197	1.82
38	A	147	142	10.03
39	A	72	69	13.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.023	1.457	0.166
H2	0.129	2.051	-0.045
H3	1.196	1.487	1.249
H4	1.873	1.945	-0.323
S5	-1.921	0.066	-0.128
H6	-2.712	-0.858	0.453
C7	2.169	-0.789	-0.064
H8	2.095	-1.813	-0.446
H9	3.024	-0.310	-0.553
H10	2.390	-0.844	1.010
C11	-0.308	-0.720	0.333
H12	-0.330	-1.762	0.003
H13	-0.202	-0.702	1.424
C14	0.879	0.007	-0.321
H15	0.701	0.022	-1.406

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0941	1.0974	1.0954	3.2694	4.4036	2.5318	3.4952	2.7645	2.8062	2.5562	3.4951	2.7825	1.5363	2.1520
H2	1.0941		1.7693	1.7698	2.8548	4.0966	3.4972	4.3544	3.7705	3.8218	2.8301	3.8406	3.1374	2.1950	2.5094
H3	1.0974	1.7693		1.7714	3.6925	4.6272	2.8018	3.8174	3.1332	2.6300	2.8229	3.7997	2.6033	2.1813	3.0723
H4	1.0954	1.7698	1.7714		4.2387	5.4300	2.7619	3.7666	2.5419	3.1339	3.5051	4.3244	3.7897	2.1783	2.4987
S5	3.2694	2.8548	3.6925	4.2387		1.3479	4.1797	4.4461	4.9782	4.5507	1.8533	2.4270	2.4400	2.8074	2.9176
H6	4.4036	4.0966	4.6272	5.4300	1.3479		4.9092	4.9831	5.8497	5.1322	2.4115	2.5868	2.6960	3.7737	3.9849
C7	2.5318	3.4972	2.8018	2.7619	4.1797	4.9092		1.0957	1.0954	1.0972	2.5095	2.6831	2.8006	1.5381	2.1485
H8	3.4952	4.3544	3.8174	3.7666	4.4461	4.9831	1.0957		1.7706	1.7733	2.7527	2.4674	3.1636	2.1928	2.4970
H9	2.7645	3.7705	3.1332	2.5419	4.9782	5.8497	1.0954	1.7706		1.7693	3.4721	3.6975	3.8040	2.1813	2.4972
H10	2.8062	3.8218	2.6300	3.1339	4.5507	5.1322	1.0972	1.7733	1.7693		2.7835	3.0419	2.6284	2.1862	3.0722
C11	2.5562	2.8301	2.8229	3.5051	1.8533	2.4115	2.5095	2.7527	3.4721	2.7835		1.0935	1.0954	1.5374	2.1432
H12	3.4951	3.8406	3.7997	4.3244	2.4270	2.5868	2.6831	2.4674	3.6975	3.0419	1.0935		1.7770	2.1667	2.4964
H13	2.7825	3.1374	2.6033	3.7897	2.4400	2.6960	2.8006	3.1636	3.8040	2.6284	1.0954	1.7770		2.1715	3.0572
C14	1.5363	2.1950	2.1813	2.1783	2.8074	3.7737	1.5381	2.1928	2.1813	2.1862	1.5374	2.1667	2.1715		1.0992
H15	2.1520	2.5094	3.0723	2.4987	2.9176	3.9849	2.1485	2.4970	2.4972	3.0722	2.1432	2.4964	3.0572	1.0992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.876	C1	C14	C11	112.538
C1	C14	H15	108.346	H2	C1	H3	107.681
H2	C1	H4	107.859	H2	C1	C14	112.025
H3	C1	H4	107.767	H3	C1	C14	110.731
H4	C1	C14	110.612	S5	C11	H12	108.104
S5	C11	H13	108.955	S5	C11	C14	111.440
H6	S5	C11	96.478	C7	C14	C11	109.371
C7	C14	H15	107.953	H8	C7	H9	107.808
H8	C7	H10	107.924	H8	C7	C14	111.622
H9	C7	H10	107.594	H9	C7	C14	110.723
H10	C7	C14	111.007	C11	C14	H15	107.594
H12	C11	H13	108.545	H12	C11	C14	109.734
H13	C11	C14	109.995

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

using model chemistry: B3LYP/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	ESP
1	C	-0.513	-0.411
2	H	0.156	0.134
3	H	0.144	0.088
4	H	0.142	0.082
5	S	-0.062	-0.372
6	H	0.060	0.223
7	C	-0.603	-0.502
8	H	0.143	0.103
9	H	0.149	0.118
10	H	0.146	0.116
11	C	-0.522	-0.405
12	H	0.172	0.148
13	H	0.175	0.154
14	C	0.267	0.549
15	H	0.145	-0.024

	x	y	z	Total
	1.112	-1.159	0.634	1.726
CHELPG
AIM
ESP	1.116	-1.202	0.671	1.772

	x	y	z
x	11.986	-0.182	0.049
y	-0.182	9.647	0.030
z	0.049	0.030	8.806

<r²>	204.518
(<r²>)^1/2	14.301

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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