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	hartrees
Energy at 0K	-555.738226
Energy at 298.15K	-555.748993
HF Energy	-554.853150
Nuclear repulsion energy	235.228371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3009	21.80
2	A	3165	2997	32.54
3	A	3161	2994	55.40
4	A	3156	2989	6.14
5	A	3152	2986	1.40
6	A	3090	2926	32.63
7	A	3080	2917	8.10
8	A	3073	2911	12.95
9	A	3069	2907	19.75
10	A	2686	2544	10.82
11	A	1552	1470	21.09
12	A	1542	1460	5.26
13	A	1533	1451	4.84
14	A	1525	1444	0.61
15	A	1512	1432	4.87
16	A	1459	1382	14.07
17	A	1441	1364	11.11
18	A	1408	1333	3.35
19	A	1392	1319	4.80
20	A	1329	1258	23.52
21	A	1278	1210	4.24
22	A	1227	1162	4.38
23	A	1181	1119	3.15
24	A	1129	1069	6.30
25	A	1011	957	2.15
26	A	997	944	0.71
27	A	952	902	1.70
28	A	932	882	2.84
29	A	907	859	3.08
30	A	835	791	2.44
31	A	764	724	0.72
32	A	439	416	0.08
33	A	408	387	1.14
34	A	350	332	0.12
35	A	260	246	0.04
36	A	233	221	0.59
37	A	215	203	1.33
38	A	149	141	18.03
39	A	78	74	13.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.979	1.445	0.166
H2	0.094	2.038	-0.075
H3	1.108	1.465	1.253
H4	1.845	1.938	-0.285
S5	-1.887	0.064	-0.123
H6	-2.679	-0.863	0.443
C7	2.156	-0.762	-0.056
H8	2.100	-1.788	-0.429
H9	3.007	-0.275	-0.540
H10	2.362	-0.803	1.019
C11	-0.306	-0.731	0.320
H12	-0.320	-1.767	-0.028
H13	-0.181	-0.726	1.407
C14	0.864	0.005	-0.328
H15	0.692	0.018	-1.412

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0914	1.0949	1.0931	3.1943	4.3342	2.5118	3.4738	2.7512	2.7744	2.5323	3.4702	2.7567	1.5267	2.1467
H2	1.0914		1.7660	1.7658	2.7968	4.0460	3.4773	4.3342	3.7478	3.7960	2.8251	3.8271	3.1476	2.1878	2.4945
H3	1.0949	1.7660		1.7692	3.5807	4.5181	2.7874	3.7939	3.1376	2.6020	2.7733	3.7575	2.5460	2.1651	3.0603
H4	1.0931	1.7658	1.7692		4.1788	5.3701	2.7278	3.7379	2.5125	3.0789	3.4808	4.2985	3.7495	2.1678	2.5074
S5	3.1943	2.7968	3.5807	4.1788		1.3438	4.1271	4.4065	4.9227	4.4843	1.8234	2.4116	2.4235	2.7589	2.8831
H6	4.3342	4.0460	4.5181	5.3701	1.3438		4.8622	4.9454	5.7999	5.0748	2.3797	2.5703	2.6816	3.7284	3.9468
C7	2.5118	3.4773	2.7874	2.7278	4.1271	4.8622		1.0934	1.0931	1.0946	2.4914	2.6722	2.7571	1.5276	2.1432
H8	3.4738	4.3342	3.7939	3.7379	4.4065	4.9454	1.0934		1.7676	1.7707	2.7329	2.4528	3.1146	2.1806	2.4924
H9	2.7512	3.7478	3.1376	2.5125	4.9227	5.7999	1.0931	1.7676		1.7671	3.4529	3.6813	3.7619	2.1713	2.4910
H10	2.7744	3.7960	2.6020	3.0789	4.4843	5.0748	1.0946	1.7707	1.7671		2.7597	3.0360	2.5737	2.1708	3.0614
C11	2.5323	2.8251	2.7733	3.4808	1.8234	2.3797	2.4914	2.7329	3.4529	2.7597		1.0926	1.0943	1.5269	2.1343
H12	3.4702	3.8271	3.7575	4.2985	2.4116	2.5703	2.6722	2.4528	3.6813	3.0360	1.0926		1.7778	2.1521	2.4748
H13	2.7567	3.1476	2.5460	3.7495	2.4235	2.6816	2.7571	3.1146	3.7619	2.5737	1.0943	1.7778		2.1530	3.0428
C14	1.5267	2.1878	2.1651	2.1678	2.7589	3.7284	1.5276	2.1806	2.1713	2.1708	1.5269	2.1521	2.1530		1.0975
H15	2.1467	2.4945	3.0603	2.5074	2.8831	3.9468	2.1432	2.4924	2.4910	3.0614	2.1343	2.4748	3.0428	1.0975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.645	C1	C14	C11	112.050
C1	C14	H15	108.676	H2	C1	H3	107.756
H2	C1	H4	107.863	H2	C1	C14	112.300
H3	C1	H4	107.916	H3	C1	C14	110.265
H4	C1	C14	110.586	S5	C11	H12	109.001
S5	C11	H13	109.783	S5	C11	C14	110.558
H6	S5	C11	96.233	C7	C14	C11	109.301
C7	C14	H15	108.343	H8	C7	H9	107.888
H8	C7	H10	108.056	H8	C7	C14	111.528
H9	C7	H10	107.755	H9	C7	C14	110.799
H10	C7	C14	110.670	C11	C14	H15	107.712
H12	C11	H13	108.765	H12	C11	C14	109.369
H13	C11	C14	109.336

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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