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	hartrees
Energy at 0K	-555.787679
Energy at 298.15K	-555.798373
HF Energy	-554.897761
Nuclear repulsion energy	235.994655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3014	20.22
2	A	3160	3007	23.33
3	A	3155	3002	43.50
4	A	3149	2997	7.05
5	A	3148	2995	1.77
6	A	3085	2936	26.10
7	A	3075	2925	6.73
8	A	3066	2917	11.51
9	A	3065	2916	19.67
10	A	2778	2643	1.39
11	A	1521	1447	14.58
12	A	1516	1443	4.66
13	A	1505	1432	3.70
14	A	1498	1426	0.26
15	A	1485	1413	4.16
16	A	1422	1353	8.42
17	A	1405	1337	7.24
18	A	1374	1307	1.33
19	A	1357	1291	0.86
20	A	1275	1214	17.63
21	A	1246	1185	3.48
22	A	1207	1148	3.96
23	A	1160	1104	2.78
24	A	1092	1039	2.85
25	A	995	946	1.44
26	A	980	933	0.55
27	A	935	890	1.24
28	A	914	870	1.86
29	A	883	840	1.52
30	A	821	781	2.10
31	A	753	716	0.56
32	A	424	404	0.04
33	A	391	372	0.89
34	A	336	320	0.09
35	A	257	245	0.05
36	A	225	214	0.57
37	A	210	200	1.26
38	A	167	159	11.42
39	A	82	78	7.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.968	1.441	0.165
H2	0.070	2.015	-0.057
H3	1.116	1.454	1.246
H4	1.816	1.945	-0.297
S5	-1.881	0.064	-0.118
H6	-2.669	-0.875	0.403
C7	2.155	-0.754	-0.053
H8	2.105	-1.776	-0.428
H9	3.003	-0.260	-0.526
H10	2.348	-0.795	1.020
C11	-0.300	-0.734	0.317
H12	-0.324	-1.765	-0.032
H13	-0.179	-0.731	1.400
C14	0.863	0.005	-0.333
H15	0.691	0.018	-1.413

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0883	1.0913	1.0894	3.1766	4.3185	2.5048	3.4629	2.7411	2.7630	2.5225	3.4622	2.7490	1.5232	2.1422
H2	1.0883		1.7624	1.7633	2.7598	4.0085	3.4659	4.3183	3.7414	3.7739	2.7992	3.8007	3.1184	2.1778	2.4921
H3	1.0913	1.7624		1.7644	3.5740	4.5237	2.7646	3.7699	3.1050	2.5742	2.7674	3.7509	2.5443	2.1579	3.0513
H4	1.0894	1.7633	1.7644		4.1514	5.3440	2.7311	3.7343	2.5150	3.0863	3.4690	4.2913	3.7443	2.1616	2.4940
S5	3.1766	2.7598	3.5740	4.1514		1.3323	4.1182	4.4009	4.9115	4.4625	1.8232	2.4034	2.4155	2.7523	2.8798
H6	4.3185	4.0085	4.5237	5.3440	1.3323		4.8474	4.9293	5.7808	5.0558	2.3748	2.5460	2.6869	3.7137	3.9229
C7	2.5048	3.4659	2.7646	2.7311	4.1182	4.8474		1.0895	1.0894	1.0910	2.4831	2.6774	2.7494	1.5247	2.1415
H8	3.4629	4.3183	3.7699	3.7343	4.4009	4.9293	1.0895		1.7643	1.7653	2.7250	2.4614	3.1065	2.1737	2.4874
H9	2.7411	3.7414	3.1050	2.5150	4.9115	5.7808	1.0894	1.7643		1.7622	3.4420	3.6850	3.7492	2.1655	2.4913
H10	2.7630	3.7739	2.5742	3.0863	4.4625	5.0558	1.0910	1.7653	1.7622		2.7407	3.0309	2.5559	2.1624	3.0531
C11	2.5225	2.7992	2.7674	3.4690	1.8232	2.3748	2.4831	2.7250	3.4420	2.7407		1.0884	1.0905	1.5236	2.1309
H12	3.4622	3.8007	3.7509	4.2913	2.4034	2.5460	2.6774	2.4614	3.6850	3.0309	1.0884		1.7724	2.1525	2.4737
H13	2.7490	3.1184	2.5443	3.7443	2.4155	2.6869	2.7494	3.1065	3.7492	2.5559	1.0905	1.7724		2.1518	3.0382
C14	1.5232	2.1778	2.1579	2.1616	2.7523	3.7137	1.5247	2.1737	2.1655	2.1624	1.5236	2.1525	2.1518		1.0932
H15	2.1422	2.4921	3.0513	2.4940	2.8798	3.9229	2.1415	2.4874	2.4913	3.0531	2.1309	2.4737	3.0382	1.0932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.533	C1	C14	C11	111.770
C1	C14	H15	108.806	H2	C1	H3	107.907
H2	C1	H4	108.137	H2	C1	C14	111.931
H3	C1	H4	108.020	H3	C1	C14	110.153
H4	C1	C14	110.564	S5	C11	H12	108.632
S5	C11	H13	109.414	S5	C11	C14	110.328
H6	S5	C11	96.390	C7	C14	C11	109.093
C7	C14	H15	108.652	H8	C7	H9	108.140
H8	C7	H10	108.115	H8	C7	C14	111.423
H9	C7	H10	107.841	H9	C7	C14	110.768
H10	C7	C14	110.429	C11	C14	H15	107.901
H12	C11	H13	108.872	H12	C11	C14	109.874
H13	C11	C14	109.693

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

using model chemistry: MP2/Def2TZVPP

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

using model chemistry: MP2/Def2TZVPP

States and conformations

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