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	hartrees
Energy at 0K	-553.502897
Energy at 298.15K	-553.513410
HF Energy	-553.502897
Nuclear repulsion energy	237.883899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3082	3.03
2	A	3191	3074	9.67
3	A	3161	3045	22.69
4	A	3156	3041	11.94
5	A	3141	3026	21.28
6	A	3133	3018	11.52
7	A	3105	2992	3.63
8	A	3093	2980	18.16
9	A	3067	2955	17.11
10	A	3061	2949	17.10
11	A	1568	1510	13.92
12	A	1561	1504	8.30
13	A	1548	1491	16.59
14	A	1547	1490	2.14
15	A	1537	1481	8.29
16	A	1532	1476	15.03
17	A	1467	1414	12.32
18	A	1451	1398	20.81
19	A	1395	1344	1.17
20	A	1378	1327	0.94
21	A	1298	1251	30.79
22	A	1218	1174	20.58
23	A	1157	1115	1.49
24	A	1107	1067	6.38
25	A	1006	969	13.33
26	A	993	957	2.29
27	A	987	951	7.33
28	A	978	942	2.34
29	A	906	872	1.68
30	A	681	656	2.30
31	A	622	600	3.37
32	A	425	410	1.29
33	A	343	331	1.12
34	A	331	319	0.92
35	A	262	253	0.07
36	A	238	230	0.01
37	A	199	191	0.74
38	A	138	133	0.79
39	A	63	61	1.83

Atom	x (Å)	y (Å)	z (Å)
C1	2.124	0.390	0.327
S2	0.770	-0.731	-0.343
C3	-0.745	0.142	0.389
C4	-0.975	1.486	-0.292
C5	-1.929	-0.803	0.188
H6	3.070	-0.052	0.010
H7	2.029	1.394	-0.089
H8	2.075	0.415	1.418
H9	-0.542	0.273	1.458
H10	-0.113	2.151	-0.175
H11	-1.756	-1.762	0.686
H12	-1.155	1.335	-1.362
H13	-1.849	1.984	0.147
H14	-2.839	-0.349	0.599
H15	-2.088	-0.986	-0.881

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8802	2.8802	3.3447	4.2267	1.0916	1.0914	1.0922	2.8975	2.8909	4.4511	3.8073	4.2848	5.0242	4.5923
S2	1.8802		1.8955	2.8218	2.7518	2.4230	2.4827	2.4725	2.4433	3.0187	2.9166	3.0019	3.8045	3.7492	2.9196
C3	2.8802	1.8955		1.5246	1.5277	3.8387	3.0816	3.0144	1.0957	2.1810	2.1758	2.1578	2.1618	2.1603	2.1652
C4	3.3447	2.8218	1.5246		2.5260	4.3379	3.0126	3.6572	2.1727	1.0951	3.4811	1.0951	1.0981	2.7631	2.7747
C5	4.2267	2.7518	1.5277	2.5260		5.0578	4.5357	4.3619	2.1666	3.4868	1.0944	2.7513	2.7890	1.0967	1.0962
H6	1.0916	2.4230	3.8387	4.3379	5.0578		1.7846	1.7865	3.9046	3.8755	5.1644	4.6534	5.3258	5.9450	5.3165
H7	1.0914	2.4827	3.0816	3.0126	4.5357	1.7846		1.7983	3.2032	2.2737	4.9894	3.4298	3.9304	5.2163	4.8213
H8	1.0922	2.4725	3.0144	3.6572	4.3619	1.7865	1.7983		2.6209	3.2158	4.4666	4.3597	4.4135	5.0395	4.9575
H9	2.8975	2.4433	1.0957	2.1727	2.1666	3.9046	3.2032	2.6209		2.5254	2.4921	3.0742	2.5209	2.5296	3.0734
H10	2.8909	3.0187	2.1810	1.0951	3.4868	3.8755	2.2737	3.2158	2.5254		4.3308	1.7779	1.7740	3.7789	3.7741
H11	4.4511	2.9166	2.1758	3.4811	1.0944	5.1644	4.9894	4.4666	2.4921	4.3308		3.7610	3.7861	1.7819	1.7801
H12	3.8073	3.0019	2.1578	1.0951	2.7513	4.6534	3.4298	4.3597	3.0742	1.7779	3.7610		1.7836	3.0843	2.5472
H13	4.2848	3.8045	2.1618	1.0981	2.7890	5.3258	3.9304	4.4135	2.5209	1.7740	3.7861	1.7836		2.5745	3.1530
H14	5.0242	3.7492	2.1603	2.7631	1.0967	5.9450	5.2163	5.0395	2.5296	3.7789	1.7819	3.0843	2.5745		1.7780
H15	4.5923	2.9196	2.1652	2.7747	1.0962	5.3165	4.8213	4.9575	3.0734	3.7741	1.7801	2.5472	3.1530	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	99.430	S2	C1	H6	106.188
S2	C1	H7	110.500	S2	C1	H8	109.709
S2	C3	C4	110.724	S2	C3	C5	106.510
S2	C3	H9	106.449	C3	C4	H10	111.674
C3	C4	H12	109.821	C3	C4	H13	109.962
C3	C5	H11	111.077	C3	C5	H14	109.712
C3	C5	H15	110.125	C4	C3	C5	111.702
C4	C3	H9	110.966	C5	C3	H9	110.268
H6	C1	H7	109.665	H6	C1	H8	109.785
H7	C1	H8	110.884	H10	C4	H12	108.530
H10	C4	H13	107.964	H11	C5	H14	108.826
H11	C5	H15	108.698	H12	C4	H13	108.822
H14	C5	H15	108.344

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

using model chemistry: HSEh1PBE/3-21G

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: HSEh1PBE/3-21G

States and conformations

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