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	hartrees
Energy at 0K	-556.515481
Energy at 298.15K	-556.525908
Nuclear repulsion energy	230.893387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3045	3021	30.80
2	A	3038	3014	44.70
3	A	3035	3012	46.83
4	A	3028	3005	24.10
5	A	3023	3000	7.32
6	A	2980	2957	34.46
7	A	2966	2943	21.51
8	A	2960	2937	23.75
9	A	2949	2926	6.61
10	A	2594	2574	22.04
11	A	1486	1474	6.58
12	A	1483	1471	4.93
13	A	1473	1462	2.02
14	A	1466	1454	0.50
15	A	1454	1443	3.14
16	A	1398	1388	3.76
17	A	1378	1367	2.52
18	A	1340	1330	4.37
19	A	1324	1314	1.50
20	A	1249	1239	35.72
21	A	1209	1200	3.70
22	A	1161	1152	5.81
23	A	1109	1100	3.63
24	A	1055	1047	2.89
25	A	942	935	0.06
26	A	941	934	1.70
27	A	914	907	1.93
28	A	873	866	1.95
29	A	855	848	2.22
30	A	760	755	3.18
31	A	685	680	3.82
32	A	411	408	0.18
33	A	380	377	1.34
34	A	325	322	0.27
35	A	243	241	0.12
36	A	219	217	0.14
37	A	197	196	1.97
38	A	150	149	10.40
39	A	77	77	11.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.027	1.468	0.166
H2	0.125	2.061	-0.051
H3	1.195	1.502	1.256
H4	1.882	1.962	-0.322
S5	-1.941	0.069	-0.124
H6	-2.728	-0.898	0.419
C7	2.191	-0.790	-0.062
H8	2.121	-1.822	-0.444
H9	3.050	-0.307	-0.554
H10	2.413	-0.844	1.018
C11	-0.303	-0.731	0.331
H12	-0.333	-1.775	-0.012
H13	-0.201	-0.724	1.428
C14	0.889	0.007	-0.324
H15	0.713	0.022	-1.416

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1006	1.1036	1.1019	3.2934	4.4452	2.5505	3.5197	2.7857	2.8272	2.5744	3.5211	2.8113	1.5466	2.1656
H2	1.1006		1.7792	1.7800	2.8709	4.1374	3.5208	4.3829	3.7963	3.8492	2.8497	3.8637	3.1702	2.2081	2.5228
H3	1.1036	1.7792		1.7813	3.7140	4.6750	2.8253	3.8462	3.1603	2.6542	2.8437	3.8324	2.6334	2.1966	3.0921
H4	1.1019	1.7800	1.7813		4.2706	5.4758	2.7822	3.7936	2.5627	3.1551	3.5289	4.3560	3.8233	2.1930	2.5156
S5	3.2934	2.8709	3.7140	4.2706		1.3600	4.2207	4.4914	5.0235	4.5930	1.8779	2.4490	2.4627	2.8376	2.9518
H6	4.4452	4.1374	4.6750	5.4758	1.3600		4.9440	5.0112	5.8895	5.1766	2.4323	2.5870	2.7270	3.8022	4.0068
C7	2.5505	3.5208	2.8253	2.7822	4.2207	4.9440		1.1022	1.1019	1.1035	2.5258	2.7102	2.8184	1.5491	2.1628
H8	3.5197	4.3829	3.8462	3.7936	4.4914	5.0112	1.1022		1.7807	1.7827	2.7690	2.4922	3.1776	2.2081	2.5150
H9	2.7857	3.7963	3.1603	2.5627	5.0235	5.8895	1.1019	1.7807		1.7791	3.4940	3.7280	3.8300	2.1958	2.5126
H10	2.8272	3.8492	2.6542	3.1551	4.5930	5.1766	1.1035	1.7827	1.7791		2.8046	3.0777	2.6486	2.2020	3.0925
C11	2.5744	2.8497	2.8437	3.5289	1.8779	2.4323	2.5258	2.7690	3.4940	2.8046		1.1002	1.1020	1.5474	2.1560
H12	3.5211	3.8637	3.8324	4.3560	2.4490	2.5870	2.7102	2.4922	3.7280	3.0777	1.1002		1.7880	2.1837	2.5088
H13	2.8113	3.1702	2.6334	3.8233	2.4627	2.7270	2.8184	3.1776	3.8300	2.6486	1.1020	1.7880		2.1889	3.0785
C14	1.5466	2.2081	2.1966	2.1930	2.8376	3.8022	1.5491	2.2081	2.1958	2.2020	1.5474	2.1837	2.1889		1.1059
H15	2.1656	2.5228	3.0921	2.5156	2.9518	4.0068	2.1628	2.5150	2.5126	3.0925	2.1560	2.5088	3.0785	1.1059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.952	C1	C14	C11	112.624
C1	C14	H15	108.311	H2	C1	H3	107.641
H2	C1	H4	107.832	H2	C1	C14	111.943
H3	C1	H4	107.736	H3	C1	C14	110.851
H4	C1	C14	110.668	S5	C11	H12	107.764
S5	C11	H13	108.652	S5	C11	C14	111.510
H6	S5	C11	96.068	C7	C14	C11	109.313
C7	C14	H15	107.935	H8	C7	H9	107.785
H8	C7	H10	107.842	H8	C7	C14	111.673
H9	C7	H10	107.548	H9	C7	C14	110.716
H10	C7	C14	111.104	C11	C14	H15	107.534
H12	C11	H13	108.562	H12	C11	C14	109.982
H13	C11	C14	110.285

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

using model chemistry: BLYP/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	-0.281
2	H	0.111
3	H	0.090
4	H	0.088
5	S	-0.067
6	H	0.051
7	C	-0.281
8	H	0.089
9	H	0.094
10	H	0.091
11	C	-0.279
12	H	0.115
13	H	0.116
14	C	-0.027
15	H	0.089

	x	y	z	Total
	1.126	-1.144	0.606	1.716
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>	207.026
(<r²>)^1/2	14.388

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

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

States and conformations

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