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	hartrees
Energy at 0K	-556.742121
Energy at 298.15K	-556.752601
HF Energy	-556.742121
Nuclear repulsion energy	240.370081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3023	7.14
2	A	3108	3007	10.24
3	A	3102	3001	24.61
4	A	3099	2998	23.76
5	A	3085	2984	38.16
6	A	3077	2977	9.73
7	A	3036	2937	26.18
8	A	3027	2929	33.06
9	A	3024	2926	15.43
10	A	3019	2921	23.88
11	A	1508	1459	7.04
12	A	1498	1450	6.81
13	A	1489	1440	3.87
14	A	1487	1439	6.85
15	A	1481	1433	4.54
16	A	1468	1420	7.47
17	A	1420	1374	4.07
18	A	1402	1357	6.57
19	A	1352	1309	2.47
20	A	1346	1303	0.91
21	A	1275	1234	27.65
22	A	1182	1144	12.08
23	A	1128	1091	0.81
24	A	1076	1041	3.41
25	A	974	943	5.42
26	A	966	935	2.01
27	A	960	929	0.58
28	A	936	906	0.97
29	A	882	853	1.04
30	A	712	689	0.69
31	A	626	605	2.27
32	A	422	409	0.87
33	A	343	332	0.54
34	A	325	315	0.40
35	A	246	238	0.04
36	A	218	211	0.00
37	A	199	193	0.47
38	A	159	154	0.33
39	A	70	68	1.73

Atom	x (Å)	y (Å)	z (Å)
C1	2.100	0.369	0.305
S2	0.771	-0.700	-0.329
C3	-0.727	0.125	0.364
C4	-0.993	1.490	-0.262
C5	-1.903	-0.829	0.168
H6	3.039	-0.107	0.026
H7	2.069	1.363	-0.137
H8	2.054	0.444	1.391
H9	-0.541	0.245	1.434
H10	-0.156	2.174	-0.122
H11	-1.726	-1.785	0.660
H12	-1.176	1.394	-1.333
H13	-1.872	1.948	0.197
H14	-2.812	-0.391	0.584
H15	-2.078	-1.018	-0.892

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8203	2.8387	3.3383	4.1806	1.0881	1.0882	1.0895	2.8753	2.9206	4.4054	3.8039	4.2765	4.9782	4.5629
S2	1.8203		1.8455	2.8128	2.7222	2.3710	2.4450	2.4320	2.3921	3.0269	2.8964	3.0305	3.7787	3.7098	2.9217
C3	2.8387	1.8455		1.5251	1.5265	3.7879	3.0984	2.9819	1.0923	2.1817	2.1757	2.1660	2.1595	2.1585	2.1708
C4	3.3383	2.8128	1.5251		2.5280	4.3454	3.0663	3.6207	2.1522	1.0895	3.4804	1.0907	1.0931	2.7499	2.8049
C5	4.1806	2.7222	1.5265	2.5280		4.9956	4.5461	4.3326	2.1467	3.4858	1.0894	2.7785	2.7775	1.0915	1.0915
H6	1.0881	2.3710	3.7879	4.3454	4.9956		1.7684	1.7703	3.8624	3.9277	5.0911	4.6759	5.3263	5.8834	5.2780
H7	1.0882	2.4450	3.0984	3.0663	4.5461	1.7684		1.7832	3.2450	2.3678	4.9944	3.4584	3.9983	5.2356	4.8412
H8	1.0895	2.4320	2.9819	3.6207	4.3326	1.7703	1.7832		2.6033	3.1884	4.4490	4.3310	4.3711	5.0023	4.9426
H9	2.8753	2.3921	1.0923	2.1522	2.1467	3.8624	3.2450	2.6033		2.5083	2.4743	3.0626	2.4911	2.5062	3.0610
H10	2.9206	3.0269	2.1817	1.0895	3.4858	3.9277	2.3678	3.1884	2.5083		4.3299	1.7652	1.7605	3.7587	3.8050
H11	4.4054	2.8964	2.1757	3.4804	1.0894	5.0911	4.9944	4.4490	2.4743	4.3299		3.7916	3.7645	1.7684	1.7668
H12	3.8039	3.0305	2.1660	1.0907	2.7785	4.6759	3.4584	4.3310	3.0626	1.7652	3.7916		1.7698	3.0875	2.6124
H13	4.2765	3.7787	2.1595	1.0931	2.7775	5.3263	3.9983	4.3711	2.4911	1.7605	3.7645	1.7698		2.5500	3.1668
H14	4.9782	3.7098	2.1585	2.7499	1.0915	5.8834	5.2356	5.0023	2.5062	3.7587	1.7684	3.0875	2.5500		1.7638
H15	4.5629	2.9217	2.1708	2.8049	1.0915	5.2780	4.8412	4.9426	3.0610	3.8050	1.7668	2.6124	3.1668	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.492	S2	C1	H6	106.481
S2	C1	H7	111.940	S2	C1	H8	110.891
S2	C3	C4	112.785	S2	C3	C5	107.284
S2	C3	H9	106.172	C3	C4	H10	112.040
C3	C4	H12	110.698	C3	C4	H13	110.045
C3	C5	H11	111.452	C3	C5	H14	109.961
C3	C5	H15	110.936	C4	C3	C5	111.874
C4	C3	H9	109.514	C5	C3	H9	108.989
H6	C1	H7	108.690	H6	C1	H8	108.769
H7	C1	H8	109.941	H10	C4	H12	108.120
H10	C4	H13	107.527	H11	C5	H14	108.359
H11	C5	H15	108.217	H12	C4	H13	108.278
H14	C5	H15	107.800

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

using model chemistry: B3LYP/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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