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	hartrees
Energy at 0K	-556.646125
Energy at 298.15K	-556.656752
Nuclear repulsion energy	234.244209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3014	28.20
2	A	3140	3009	27.11
3	A	3138	3007	26.82
4	A	3130	2999	34.84
5	A	3125	2995	8.63
6	A	3073	2945	30.02
7	A	3053	2926	17.06
8	A	3049	2922	7.32
9	A	3047	2920	24.90
10	A	2714	2601	3.37
11	A	1489	1427	10.84
12	A	1485	1423	7.45
13	A	1475	1414	4.29
14	A	1465	1404	0.62
15	A	1456	1395	3.77
16	A	1406	1348	9.78
17	A	1391	1333	8.56
18	A	1363	1307	1.01
19	A	1348	1292	1.57
20	A	1266	1213	15.68
21	A	1230	1179	5.45
22	A	1198	1148	4.57
23	A	1152	1104	2.62
24	A	1081	1036	2.32
25	A	985	944	2.01
26	A	970	929	1.00
27	A	925	886	1.74
28	A	907	869	1.59
29	A	872	835	2.24
30	A	811	778	3.23
31	A	738	707	1.68
32	A	425	408	0.13
33	A	394	378	0.96
34	A	339	325	0.11
35	A	248	238	0.13
36	A	218	209	0.19
37	A	204	196	1.62
38	A	155	148	8.76
39	A	73	70	9.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.994	1.448	0.165
H2	0.090	2.031	-0.047
H3	1.165	1.479	1.250
H4	1.840	1.950	-0.323
S5	-1.899	0.066	-0.124
H6	-2.702	-0.875	0.422
C7	2.161	-0.772	-0.061
H8	2.098	-1.798	-0.445
H9	3.014	-0.283	-0.548
H10	2.378	-0.825	1.015
C11	-0.303	-0.726	0.327
H12	-0.328	-1.766	-0.017
H13	-0.195	-0.719	1.420
C14	0.871	0.006	-0.320
H15	0.694	0.020	-1.407

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0965	1.0993	1.0972	3.2201	4.3735	2.5177	3.4823	2.7536	2.7936	2.5374	3.4805	2.7721	1.5264	2.1445
H2	1.0965		1.7729	1.7731	2.7973	4.0572	3.4843	4.3413	3.7618	3.8103	2.8099	3.8199	3.1292	2.1871	2.5006
H3	1.0993	1.7729		1.7752	3.6438	4.6023	2.7892	3.8062	3.1240	2.6151	2.8058	3.7906	2.5903	2.1734	3.0678
H4	1.0972	1.7731	1.7752		4.1918	5.4003	2.7527	3.7586	2.5324	3.1272	3.4894	4.3129	3.7812	2.1716	2.4924
S5	3.2201	2.7973	3.6438	4.1918		1.3522	4.1460	4.4217	4.9438	4.5149	1.8381	2.4159	2.4295	2.7782	2.8930
H6	4.3735	4.0572	4.6023	5.4003	1.3522		4.8875	4.9635	5.8276	5.1140	2.4050	2.5731	2.7020	3.7543	3.9592
C7	2.5177	3.4843	2.7892	2.7527	4.1460	4.8875		1.0976	1.0973	1.0992	2.4948	2.6804	2.7834	1.5280	2.1425
H8	3.4823	4.3413	3.8062	3.7586	4.4217	4.9635	1.0976		1.7738	1.7767	2.7403	2.4632	3.1465	2.1850	2.4904
H9	2.7536	3.7618	3.1240	2.5324	4.9438	5.8276	1.0973	1.7738		1.7728	3.4592	3.6947	3.7897	2.1740	2.4925
H10	2.7936	3.8103	2.6151	3.1272	4.5149	5.1140	1.0992	1.7767	1.7728		2.7694	3.0447	2.6068	2.1779	3.0685
C11	2.5374	2.8099	2.8058	3.4894	1.8381	2.4050	2.4948	2.7403	3.4592	2.7694		1.0957	1.0977	1.5281	2.1348
H12	3.4805	3.8199	3.7906	4.3129	2.4159	2.5731	2.6804	2.4632	3.6947	3.0447	1.0957		1.7829	2.1612	2.4832
H13	2.7721	3.1292	2.5903	3.7812	2.4295	2.7020	2.7834	3.1465	3.7897	2.6068	1.0977	1.7829		2.1656	3.0535
C14	1.5264	2.1871	2.1734	2.1716	2.7782	3.7543	1.5280	2.1850	2.1740	2.1779	1.5281	2.1612	2.1656		1.1010
H15	2.1445	2.5006	3.0678	2.4924	2.8930	3.9592	2.1425	2.4904	2.4925	3.0685	2.1348	2.4832	3.0535	1.1010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	111.031	C1	C14	C11	112.343
C1	C14	H15	108.327	H2	C1	H3	107.689
H2	C1	H4	107.853	H2	C1	C14	111.947
H3	C1	H4	107.840	H3	C1	C14	110.686
H4	C1	C14	110.665	S5	C11	H12	108.189
S5	C11	H13	109.075	S5	C11	C14	110.908
H6	S5	C11	96.665	C7	C14	C11	109.446
C7	C14	H15	108.063	H8	C7	H9	107.826
H8	C7	H10	107.950	H8	C7	C14	111.597
H9	C7	H10	107.634	H9	C7	C14	110.739
H10	C7	C14	110.935	C11	C14	H15	107.470
H12	C11	H13	108.750	H12	C11	C14	109.821
H13	C11	C14	110.046

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.811
2	H	-0.172
3	H	-0.072
4	H	-0.131
5	S	0.130
6	H	0.084
7	C	0.724
8	H	-0.151
9	H	-0.143
10	H	-0.049
11	C	0.491
12	H	-0.282
13	H	-0.216
14	C	-0.658
15	H	-0.366

	x	y	z	Total
	1.146	-1.059	0.535	1.649
CHELPG
AIM
ESP

	x	y	z
x	12.914	-0.147	0.049
y	-0.147	10.415	-0.029
z	0.049	-0.029	9.432

<r²>	201.322
(<r²>)^1/2	14.189

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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