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	hartrees
Energy at 0K	-556.325202
Energy at 298.15K	-556.316935
HF Energy	-554.806234
Nuclear repulsion energy	244.970013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3290	3100	40.30	85.27	0.71	0.83
2	A'	3273	3083	51.81	112.94	0.74	0.85
3	A'	3263	3075	43.91	69.02	0.73	0.84
4	A'	3211	3025	34.49	260.83	0.02	0.03
5	A'	3201	3016	37.59	34.06	0.08	0.14
6	A'	2897	2729	24.59	118.86	0.38	0.55
7	A'	1660	1564	5.79	0.09	0.09	0.17
8	A'	1647	1552	7.46	11.74	0.75	0.86
9	A'	1633	1539	0.22	28.84	0.75	0.86
10	A'	1585	1494	0.39	0.46	0.19	0.32
11	A'	1557	1467	5.49	2.22	0.73	0.84
12	A'	1377	1297	0.08	1.56	0.68	0.81
13	A'	1323	1246	46.25	6.14	0.50	0.67
14	A'	1166	1099	2.69	9.61	0.75	0.86
15	A'	1027	968	1.86	5.22	0.75	0.86
16	A'	963	907	6.26	14.51	0.75	0.86
17	A'	892	841	4.08	18.17	0.68	0.81
18	A'	637	600	8.44	25.62	0.17	0.29
19	A'	423	399	1.29	0.25	0.61	0.76
20	A'	395	372	0.33	2.09	0.35	0.52
21	A'	322	304	0.32	0.24	0.72	0.84
22	A'	304	287	0.92	0.16	0.75	0.86
23	A"	3289	3099	45.02	81.06	0.75	0.86
24	A"	3282	3092	4.53	11.51	0.75	0.86
25	A"	3257	3069	2.30	9.40	0.75	0.86
26	A"	3197	3012	20.81	1.74	0.75	0.86
27	A"	1648	1553	6.19	12.11	0.75	0.86
28	A"	1630	1536	0.37	28.33	0.75	0.86
29	A"	1625	1531	0.01	0.17	0.75	0.86
30	A"	1557	1467	4.82	2.64	0.75	0.86
31	A"	1359	1281	2.77	1.76	0.75	0.86
32	A"	1149	1082	0.00	5.74	0.75	0.86
33	A"	1062	1001	0.01	0.01	0.75	0.86
34	A"	1017	958	0.28	8.81	0.75	0.86
35	A"	430	405	0.53	0.31	0.75	0.86
36	A"	326	307	2.61	0.45	0.75	0.86
37	A"	304	287	0.07	0.17	0.75	0.86
38	A"	276	260	9.77	3.66	0.75	0.86
39	A"	227	214	11.68	3.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.341	-0.008	0.000
S2	-1.493	0.092	0.000
C3	0.829	1.438	0.000
C4	0.829	-0.728	1.253
C5	0.829	-0.728	-1.253
H6	-1.712	-1.234	0.000
H7	1.923	1.453	0.000
H8	0.479	1.972	-0.888
H9	0.479	1.972	0.888
H10	1.924	-0.750	1.267
H11	1.924	-0.750	-1.267
H12	0.478	-0.223	2.155
H13	0.471	-1.762	1.278
H14	0.478	-0.223	-2.155
H15	0.471	-1.762	-1.278

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8366	1.5265	1.5252	1.5252	2.3907	2.1539	2.1749	2.1749	2.1591	2.1591	2.1704	2.1745	2.1704	2.1745
S2	1.8366		2.6837	2.7625	2.7625	1.3432	3.6773	2.8654	2.8654	3.7403	3.7403	2.9372	2.9881	2.9372	2.9881
C3	1.5265	2.6837		2.5029	2.5029	3.6868	1.0946	1.0937	1.0937	2.7555	2.7555	2.7437	3.4651	2.7437	3.4651
C4	1.5252	2.7625	2.5029		2.5058	2.8772	2.7437	3.4641	2.7478	1.0959	2.7479	1.0926	1.0944	3.4636	2.7576
C5	1.5252	2.7625	2.5029	2.5058		2.8772	2.7437	2.7478	3.4641	2.7479	1.0959	3.4636	2.7576	1.0926	1.0944
H6	2.3907	1.3432	3.6868	2.8772	2.8772		4.5202	3.9828	3.9828	3.8807	3.8807	3.2344	2.5843	3.2344	2.5843
H7	2.1539	3.6773	1.0946	2.7437	2.7437	4.5202		1.7734	1.7734	2.5414	2.5414	3.0894	3.7529	3.0894	3.7529
H8	2.1749	2.8654	1.0937	3.4641	2.7478	3.9828	1.7734		1.7755	3.7608	3.1055	3.7522	4.3176	2.5348	3.7552
H9	2.1749	2.8654	1.0937	2.7478	3.4641	3.9828	1.7734	1.7755		3.1055	3.7608	2.5348	3.7552	3.7522	4.3176
H10	2.1591	3.7403	2.7555	1.0959	2.7479	3.8807	2.5414	3.7608	3.1055		2.5341	1.7777	1.7713	3.7530	3.1011
H11	2.1591	3.7403	2.7555	2.7479	1.0959	3.8807	2.5414	3.1055	3.7608	2.5341		3.7530	3.1011	1.7777	1.7713
H12	2.1704	2.9372	2.7437	1.0926	3.4636	3.2344	3.0894	3.7522	2.5348	1.7777	3.7530		1.7722	4.3110	3.7633
H13	2.1745	2.9881	3.4651	1.0944	2.7576	2.5843	3.7529	4.3176	3.7552	1.7713	3.1011	1.7722		3.7633	2.5567
H14	2.1704	2.9372	2.7437	3.4636	1.0926	3.2344	3.0894	2.5348	3.7522	3.7530	1.7777	4.3110	3.7633		1.7722
H15	2.1745	2.9881	3.4651	2.7576	1.0944	2.5843	3.7529	3.7552	4.3176	3.1011	1.7713	3.7633	2.5567	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	97.946	C1	C3	H7	109.625
C1	C3	H8	111.336	C1	C3	H9	111.336
C1	C4	H10	109.953	C1	C4	H12	111.184
C1	C4	H13	111.352	C1	C5	H11	109.953
C1	C5	H14	111.184	C1	C5	H15	111.352
S2	C1	C3	105.713	S2	C1	C4	110.193
S2	C1	C5	110.193	C3	C1	C4	110.128
C3	C1	C5	110.128	C4	C1	C5	110.388
H7	C3	H8	108.053	H7	C3	H9	108.053
H8	C3	H9	108.322	H10	C4	H12	108.376
H10	C4	H13	107.745	H11	C5	H14	108.376
H11	C5	H15	107.745	H12	C4	H13	108.113
H14	C5	H15	108.113

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)

using model chemistry: G3

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 C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: G3

States and conformations

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)