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	hartrees
Energy at 0K	-556.470080
Energy at 298.15K	-556.480718
Nuclear repulsion energy	231.569003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3025	25.43
2	A	3149	3016	25.35
3	A	3137	3005	41.90
4	A	3131	2999	42.59
5	A	3126	2994	8.13
6	A	3088	2957	24.66
7	A	3050	2921	27.70
8	A	3046	2917	3.88
9	A	3044	2915	28.92
10	A	2536	2429	55.10
11	A	1549	1483	19.00
12	A	1546	1481	6.61
13	A	1536	1471	6.14
14	A	1530	1466	0.36
15	A	1514	1450	4.92
16	A	1463	1402	12.32
17	A	1446	1384	12.44
18	A	1402	1343	3.15
19	A	1382	1324	1.83
20	A	1311	1256	28.46
21	A	1268	1215	3.10
22	A	1226	1174	7.29
23	A	1168	1119	4.72
24	A	1110	1063	3.59
25	A	996	954	0.09
26	A	991	949	4.15
27	A	964	924	3.87
28	A	898	860	2.51
29	A	889	852	4.63
30	A	793	759	7.00
31	A	705	676	4.28
32	A	431	413	0.34
33	A	397	380	1.75
34	A	337	323	0.43
35	A	248	237	0.28
36	A	221	212	0.21
37	A	203	195	3.30
38	A	152	146	19.18
39	A	85	82	15.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.011	1.456	0.169
H2	0.102	2.032	-0.035
H3	1.189	1.482	1.252
H4	1.850	1.960	-0.323
S5	-1.940	0.066	-0.128
H6	-2.743	-0.895	0.443
C7	2.189	-0.772	-0.068
H8	2.127	-1.798	-0.449
H9	3.035	-0.280	-0.561
H10	2.411	-0.820	1.006
C11	-0.278	-0.736	0.338
H12	-0.310	-1.776	-0.001
H13	-0.182	-0.713	1.428
C14	0.887	0.007	-0.323
H15	0.703	0.022	-1.408

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0947	1.0978	1.0960	3.2746	4.4371	2.5313	3.4949	2.7648	2.8003	2.5483	3.4950	2.7765	1.5351	2.1538
H2	1.0947		1.7720	1.7730	2.8359	4.1096	3.4952	4.3515	3.7711	3.8140	2.8187	3.8298	3.1230	2.1905	2.5075
H3	1.0978	1.7720		1.7736	3.7012	4.6652	2.7965	3.8116	3.1302	2.6177	2.8122	3.7984	2.5936	2.1790	3.0731
H4	1.0960	1.7730	1.7736		4.2411	5.4617	2.7641	3.7697	2.5446	3.1318	3.4978	4.3271	3.7865	2.1771	2.4997
S5	3.2746	2.8359	3.7012	4.2411		1.3764	4.2136	4.4848	5.0057	4.5824	1.9029	2.4623	2.4733	2.8342	2.9371
H6	4.4371	4.1096	4.6652	5.4617	1.3764		4.9598	5.0319	5.8966	5.1846	2.4716	2.6243	2.7496	3.8178	4.0175
C7	2.5313	3.4952	2.7965	2.7641	4.2136	4.9598		1.0964	1.0959	1.0976	2.5010	2.6946	2.8045	1.5387	2.1526
H8	3.4949	4.3515	3.8116	3.7697	4.4848	5.0319	1.0964		1.7728	1.7759	2.7442	2.4782	3.1674	2.1932	2.5013
H9	2.7648	3.7711	3.1302	2.5446	5.0057	5.8966	1.0959	1.7728		1.7716	3.4635	3.7075	3.8074	2.1801	2.4991
H10	2.8003	3.8140	2.6177	3.1318	4.5824	5.1846	1.0976	1.7759	1.7716		2.7721	3.0545	2.6292	2.1849	3.0744
C11	2.5483	2.8187	2.8122	3.4978	1.9029	2.4716	2.5010	2.7442	3.4635	2.7721		1.0935	1.0948	1.5323	2.1415
H12	3.4950	3.8298	3.7984	4.3271	2.4623	2.6243	2.6946	2.4782	3.7075	3.0545	1.0935		1.7852	2.1717	2.4979
H13	2.7765	3.1230	2.5936	3.7865	2.4733	2.7496	2.8045	3.1674	3.8074	2.6292	1.0948	1.7852		2.1747	3.0606
C14	1.5351	2.1905	2.1790	2.1771	2.8342	3.8178	1.5387	2.1932	2.1801	2.1849	1.5323	2.1717	2.1747		1.1002
H15	2.1538	2.5075	3.0731	2.4997	2.9371	4.0175	2.1526	2.5013	2.4991	3.0744	2.1415	2.4979	3.0606	1.1002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.877	C1	C14	C11	112.358
C1	C14	H15	108.500	H2	C1	H3	107.847
H2	C1	H4	108.062	H2	C1	C14	111.721
H3	C1	H4	107.893	H3	C1	C14	110.609
H4	C1	C14	110.571	S5	C11	H12	107.422
S5	C11	H13	108.145	S5	C11	C14	110.727
H6	S5	C11	96.507	C7	C14	C11	109.055
C7	C14	H15	108.166	H8	C7	H9	107.926
H8	C7	H10	108.077	H8	C7	C14	111.574
H9	C7	H10	107.732	H9	C7	C14	110.557
H10	C7	C14	110.832	C11	C14	H15	107.749
H12	C11	H13	109.331	H12	C11	C14	110.481
H13	C11	C14	110.643

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

using model chemistry: B3PW91/6-31G

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	-0.467
2	H	0.186
3	H	0.154
4	H	0.158
5	S	0.003
6	H	0.054
7	C	-0.467
8	H	0.158
9	H	0.166
10	H	0.158
11	C	-0.524
12	H	0.195
13	H	0.194
14	C	-0.146
15	H	0.177

	x	y	z	Total
	1.265	-1.436	0.796	2.073
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>	205.747
(<r²>)^1/2	14.344

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

using model chemistry: B3PW91/6-31G

States and conformations

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