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	hartrees
Energy at 0K	-555.510298
Energy at 298.15K	-555.520994
HF Energy	-554.804185
Nuclear repulsion energy	241.203271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3015	8.43
2	A	3201	3004	11.44
3	A	3192	2996	24.95
4	A	3191	2995	17.89
5	A	3178	2983	35.49
6	A	3173	2978	8.84
7	A	3114	2923	18.67
8	A	3107	2916	17.49
9	A	3102	2912	21.75
10	A	3098	2908	17.06
11	A	1568	1472	9.26
12	A	1560	1464	4.75
13	A	1550	1455	9.91
14	A	1549	1454	2.89
15	A	1542	1448	3.48
16	A	1528	1434	10.08
17	A	1481	1390	5.82
18	A	1466	1376	7.33
19	A	1439	1350	2.45
20	A	1400	1314	1.35
21	A	1351	1268	28.36
22	A	1233	1157	7.00
23	A	1183	1110	1.16
24	A	1125	1056	3.04
25	A	1029	966	7.13
26	A	1020	957	5.36
27	A	1000	939	0.48
28	A	966	907	1.33
29	A	935	878	0.78
30	A	771	724	0.61
31	A	676	635	1.27
32	A	440	413	0.82
33	A	359	337	0.60
34	A	345	324	0.31
35	A	265	248	0.05
36	A	241	226	0.06
37	A	221	207	0.44
38	A	164	154	0.61
39	A	64	60	1.75

Atom	x (Å)	y (Å)	z (Å)
C1	2.076	0.369	0.295
S2	0.761	-0.717	-0.319
C3	-0.712	0.123	0.366
C4	-0.956	1.493	-0.264
C5	-1.909	-0.805	0.161
H6	3.026	-0.113	0.058
H7	2.058	1.351	-0.182
H8	2.009	0.488	1.380
H9	-0.540	0.244	1.442
H10	-0.112	2.171	-0.110
H11	-1.751	-1.770	0.651
H12	-1.121	1.391	-1.341
H13	-1.844	1.957	0.181
H14	-2.812	-0.348	0.577
H15	-2.080	-0.984	-0.906

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8122	2.7998	3.2815	4.1562	1.0920	1.0918	1.0932	2.8588	2.8630	4.3988	3.7339	4.2304	4.9481	4.5322
S2	1.8122		1.8293	2.7992	2.7141	2.3745	2.4446	2.4279	2.3909	3.0240	2.8917	3.0054	3.7663	3.7022	2.9131
C3	2.7998	1.8293		1.5273	1.5286	3.7589	3.0796	2.9271	1.0966	2.1861	2.1785	2.1655	2.1625	2.1622	2.1713
C4	3.2815	2.7992	1.5273		2.5242	4.3063	3.0189	3.5363	2.1555	1.0934	3.4810	1.0943	1.0961	2.7458	2.7948
C5	4.1562	2.7141	1.5286	2.5242		4.9846	4.5282	4.3024	2.1489	3.4872	1.0933	2.7752	2.7636	1.0948	1.0951
H6	1.0920	2.3745	3.7589	4.3063	4.9846		1.7715	1.7727	3.8419	3.8852	5.0915	4.6286	5.2932	5.8662	5.2688
H7	1.0918	2.4446	3.0796	3.0189	4.5282	1.7715		1.7852	3.2580	2.3212	4.9947	3.3842	3.9654	5.2135	4.8060
H8	1.0932	2.4279	2.9271	3.5363	4.3024	1.7727	1.7852		2.5614	3.0905	4.4466	4.2448	4.2940	4.9587	4.9103
H9	2.8588	2.3909	1.0966	2.1555	2.1489	3.8419	3.2580	2.5614		2.5113	2.4798	3.0664	2.4952	2.5026	3.0650
H10	2.8630	3.0240	2.1861	1.0934	3.4872	3.8852	2.3212	3.0905	2.5113		4.3355	1.7724	1.7688	3.7556	3.8025
H11	4.3988	2.8917	2.1785	3.4810	1.0933	5.0915	4.9947	4.4466	2.4798	4.3355		3.7893	3.7578	1.7759	1.7747
H12	3.7339	3.0054	2.1655	1.0943	2.7752	4.6286	3.3842	4.2448	3.0664	1.7724	3.7893		1.7776	3.0920	2.5982
H13	4.2304	3.7663	2.1625	1.0961	2.7636	5.2932	3.9654	4.2940	2.4952	1.7688	3.7578	1.7776		2.5311	3.1448
H14	4.9481	3.7022	2.1622	2.7458	1.0948	5.8662	5.2135	4.9587	2.5026	3.7556	1.7759	3.0920	2.5311		1.7720
H15	4.5322	2.9131	2.1713	2.7948	1.0951	5.2688	4.8060	4.9103	3.0650	3.8025	1.7747	2.5982	3.1448	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.501	S2	C1	H6	107.068
S2	C1	H7	112.276	S2	C1	H8	110.928
S2	C3	C4	112.704	S2	C3	C5	107.516
S2	C3	H9	106.919	C3	C4	H10	111.995
C3	C4	H12	110.293	C3	C4	H13	109.954
C3	C5	H11	111.294	C3	C5	H14	109.910
C3	C5	H15	110.620	C4	C3	C5	111.383
C4	C3	H9	109.376	C5	C3	H9	108.774
H6	C1	H7	108.433	H6	C1	H8	108.430
H7	C1	H8	109.573	H10	C4	H12	108.224
H10	C4	H13	107.773	H11	C5	H14	108.511
H11	C5	H15	108.381	H12	C4	H13	108.497
H14	C5	H15	108.035

All results from a given calculation for CH₃C(SCH₃)HCH₃ (Propane, 2-(methylthio)-)

using model chemistry: MP3/6-31G*

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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All results from a given calculation for CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-)

using model chemistry: MP3/6-31G*

States and conformations

All results from a given calculation for CH₃C(SCH₃)HCH₃ (Propane, 2-(methylthio)-)