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	hartrees
Energy at 0K	-556.579397
Energy at 298.15K	-556.589797
Nuclear repulsion energy	235.878250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3063	8.00
2	A	3171	3050	17.20
3	A	3139	3020	32.08
4	A	3134	3015	25.53
5	A	3116	2998	40.16
6	A	3108	2990	13.39
7	A	3074	2957	24.00
8	A	3067	2951	14.40
9	A	3045	2929	32.12
10	A	3037	2921	25.68
11	A	1551	1492	9.17
12	A	1543	1484	6.78
13	A	1534	1475	2.75
14	A	1532	1473	10.59
15	A	1524	1466	7.37
16	A	1514	1457	12.36
17	A	1467	1411	5.68
18	A	1451	1395	10.19
19	A	1392	1340	2.98
20	A	1381	1328	1.82
21	A	1299	1250	38.99
22	A	1213	1167	19.10
23	A	1156	1112	1.33
24	A	1104	1062	5.63
25	A	1000	962	11.56
26	A	988	951	1.31
27	A	988	950	5.81
28	A	968	932	1.64
29	A	895	861	1.69
30	A	671	646	2.03
31	A	591	568	5.02
32	A	425	409	1.59
33	A	337	324	1.20
34	A	323	311	0.93
35	A	248	238	0.09
36	A	224	215	0.00
37	A	194	186	0.64
38	A	138	133	0.50
39	A	62	60	2.11

Atom	x (Å)	y (Å)	z (Å)
C1	2.150	0.402	0.319
S2	0.791	-0.734	-0.335
C3	-0.767	0.140	0.375
C4	-1.006	1.500	-0.284
C5	-1.943	-0.823	0.181
H6	3.096	-0.063	0.034
H7	2.082	1.393	-0.132
H8	2.093	0.472	1.408
H9	-0.564	0.267	1.445
H10	-0.158	2.178	-0.147
H11	-1.766	-1.778	0.685
H12	-1.181	1.383	-1.359
H13	-1.890	1.980	0.159
H14	-2.859	-0.380	0.593
H15	-2.115	-1.021	-0.883

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8876	2.9296	3.3960	4.2748	1.0913	1.0914	1.0924	2.9419	2.9495	4.4971	3.8569	4.3403	5.0770	4.6540
S2	1.8876		1.9222	2.8673	2.7842	2.4287	2.4962	2.4867	2.4508	3.0681	2.9446	3.0692	3.8464	3.7827	2.9712
C3	2.9296	1.9222		1.5302	1.5319	3.8833	3.1539	3.0584	1.0966	2.1908	2.1843	2.1738	2.1667	2.1662	2.1787
C4	3.3960	2.8673	1.5302		2.5471	4.4011	3.0940	3.6767	2.1693	1.0949	3.5013	1.0954	1.0986	2.7809	2.8184
C5	4.2748	2.7842	1.5319	2.5471		5.0983	4.6056	4.4123	2.1648	3.5072	1.0942	2.7965	2.8033	1.0972	1.0962
H6	1.0913	2.4287	3.8833	4.4011	5.0983		1.7816	1.7831	3.9365	3.9546	5.1969	4.7247	5.3893	5.9893	5.3770
H7	1.0914	2.4962	3.1539	3.0940	4.6056	1.7816		1.7939	3.2802	2.3734	5.0531	3.4861	4.0255	5.2992	4.8998
H8	1.0924	2.4867	3.0584	3.6767	4.4123	1.7831	1.7939		2.6648	3.2233	4.5252	4.3816	4.4374	5.0897	5.0179
H9	2.9419	2.4508	1.0966	2.1693	2.1648	3.9365	3.2802	2.6648		2.5209	2.4909	3.0808	2.5196	2.5318	3.0797
H10	2.9495	3.0681	2.1908	1.0949	3.5072	3.9546	2.3734	3.2233	2.5209		4.3509	1.7739	1.7700	3.7930	3.8219
H11	4.4971	2.9446	2.1843	3.5013	1.0942	5.1969	5.0531	4.5252	2.4909	4.3509		3.8096	3.7967	1.7768	1.7753
H12	3.8569	3.0692	2.1738	1.0954	2.7965	4.7247	3.4861	4.3816	3.0808	1.7739	3.8096		1.7780	3.1199	2.6231
H13	4.3403	3.8464	2.1667	1.0986	2.8033	5.3893	4.0255	4.4374	2.5196	1.7700	3.7967	1.7780		2.5877	3.1849
H14	5.0770	3.7827	2.1662	2.7809	1.0972	5.9893	5.2992	5.0897	2.5318	3.7930	1.7768	3.1199	2.5877		1.7731
H15	4.6540	2.9712	2.1787	2.8184	1.0962	5.3770	4.8998	5.0179	3.0797	3.8219	1.7753	2.6231	3.1849	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.517	S2	C1	H6	106.129
S2	C1	H7	111.002	S2	C1	H8	110.246
S2	C3	C4	111.804	S2	C3	C5	106.877
S2	C3	H9	105.251	C3	C4	H10	112.075
C3	C4	H12	110.682	C3	C4	H13	109.928
C3	C5	H11	111.472	C3	C5	H14	109.852
C3	C5	H15	110.903	C4	C3	C5	112.572
C4	C3	H9	110.250	C5	C3	H9	109.782
H6	C1	H7	109.424	H6	C1	H8	109.477
H7	C1	H8	110.460	H10	C4	H12	108.165
H10	C4	H13	107.591	H11	C5	H14	108.348
H11	C5	H15	108.288	H12	C4	H13	108.270
H14	C5	H15	107.867

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

using model chemistry: B3LYP/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: B3LYP/6-31G

States and conformations

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