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	hartrees
Energy at 0K	-553.721284
Energy at 298.15K	-553.731962
Nuclear repulsion energy	232.012136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3038	16.73
2	A	3137	3016	19.08
3	A	3128	3007	45.63
4	A	3124	3003	19.33
5	A	3119	2998	4.89
6	A	3092	2972	16.21
7	A	3069	2950	2.75
8	A	3052	2933	14.18
9	A	3047	2929	19.61
10	A	2482	2385	38.65
11	A	1567	1507	22.21
12	A	1564	1503	5.79
13	A	1552	1492	7.01
14	A	1545	1485	0.02
15	A	1517	1458	6.23
16	A	1465	1408	14.99
17	A	1447	1390	16.01
18	A	1399	1345	2.00
19	A	1376	1323	1.41
20	A	1301	1251	24.01
21	A	1272	1222	3.64
22	A	1220	1172	8.65
23	A	1159	1114	5.78
24	A	1104	1061	3.89
25	A	993	955	0.64
26	A	985	946	2.22
27	A	968	931	5.77
28	A	891	856	0.75
29	A	884	850	7.92
30	A	788	757	7.03
31	A	703	676	4.70
32	A	428	412	0.36
33	A	400	385	1.66
34	A	335	322	0.53
35	A	264	253	0.18
36	A	236	227	0.14
37	A	209	201	3.55
38	A	148	142	13.44
39	A	79	76	21.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.978	1.452	0.174
H2	0.047	2.000	-0.009
H3	1.173	1.454	1.254
H4	1.798	1.982	-0.326
S5	-1.929	0.063	-0.126
H6	-2.728	-0.898	0.446
C7	2.198	-0.749	-0.064
H8	2.152	-1.778	-0.440
H9	3.038	-0.240	-0.552
H10	2.397	-0.780	1.016
C11	-0.267	-0.751	0.336
H12	-0.302	-1.788	-0.009
H13	-0.160	-0.717	1.424
C14	0.883	0.005	-0.340
H15	0.698	0.017	-1.423

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0956	1.0979	1.0965	3.2366	4.3974	2.5280	3.4917	2.7627	2.7756	2.5357	3.4886	2.7504	1.5382	2.1650
H2	1.0956		1.7779	1.7798	2.7701	4.0383	3.4911	4.3466	3.7759	3.7812	2.7897	3.8037	3.0783	2.1875	2.5208
H3	1.0979	1.7779		1.7797	3.6694	4.6263	2.7639	3.7781	3.0997	2.5579	2.7883	3.7783	2.5526	2.1728	3.0749
H4	1.0965	1.7798	1.7797		4.1973	5.4201	2.7722	3.7782	2.5540	3.1281	3.4883	4.3266	3.7656	2.1780	2.5047
S5	3.2366	2.7701	3.6694	4.1973		1.3742	4.2072	4.4885	4.9947	4.5527	1.9073	2.4670	2.4783	2.8205	2.9296
H6	4.3974	4.0383	4.6263	5.4201	1.3742		4.9551	5.0376	5.8888	5.1576	2.4680	2.6238	2.7543	3.8040	4.0078
C7	2.5280	3.4911	2.7639	2.7722	4.2072	4.9551		1.0969	1.0966	1.0977	2.4976	2.7080	2.7887	1.5418	2.1648
H8	3.4917	4.3466	3.7781	3.7782	4.4885	5.0376	1.0969		1.7787	1.7819	2.7406	2.4918	3.1542	2.1919	2.5109
H9	2.7627	3.7759	3.0997	2.5540	4.9947	5.8888	1.0966	1.7787		1.7778	3.4601	3.7210	3.7895	2.1798	2.5104
H10	2.7756	3.7812	2.5579	3.1281	4.5527	5.1576	1.0977	1.7819	1.7778		2.7491	3.0572	2.5898	2.1786	3.0768
C11	2.5357	2.7897	2.7883	3.4883	1.9073	2.4680	2.4976	2.7406	3.4601	2.7491		1.0935	1.0942	1.5327	2.1473
H12	3.4886	3.8037	3.7783	4.3266	2.4670	2.6238	2.7080	2.4918	3.7210	3.0572	1.0935		1.7947	2.1744	2.5009
H13	2.7504	3.0783	2.5526	3.7656	2.4783	2.7543	2.7887	3.1542	3.7895	2.5898	1.0942	1.7947		2.1725	3.0623
C14	1.5382	2.1875	2.1728	2.1780	2.8205	3.8040	1.5418	2.1919	2.1798	2.1786	1.5327	2.1744	2.1725		1.0987
H15	2.1650	2.5208	3.0749	2.5047	2.9296	4.0078	2.1648	2.5109	2.5104	3.0768	2.1473	2.5009	3.0623	1.0987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.329	C1	C14	C11	111.324
C1	C14	H15	109.248	H2	C1	H3	108.296
H2	C1	H4	108.575	H2	C1	C14	111.201
H3	C1	H4	108.395	H3	C1	C14	109.905
H4	C1	C14	110.393	S5	C11	H12	107.472
S5	C11	H13	108.241	S5	C11	C14	109.670
H6	S5	C11	96.186	C7	C14	C11	108.651
C7	C14	H15	108.982	H8	C7	H9	108.363
H8	C7	H10	108.571	H8	C7	C14	111.213
H9	C7	H10	108.222	H9	C7	C14	110.277
H10	C7	C14	110.115	C11	C14	H15	108.252
H12	C11	H13	110.235	H12	C11	C14	110.668
H13	C11	C14	110.474

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

using model chemistry: B3PW91/3-21G

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	-0.592
2	H	0.239
3	H	0.205
4	H	0.210
5	S	-0.008
6	H	0.085
7	C	-0.583
8	H	0.209
9	H	0.217
10	H	0.208
11	C	-0.622
12	H	0.249
13	H	0.246
14	C	-0.300
15	H	0.238

	x	y	z	Total
	1.265	-1.410	0.799	2.056
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>	204.372
(<r²>)^1/2	14.296

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

using model chemistry: B3PW91/3-21G

States and conformations

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