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	hartrees
Energy at 0K	-556.702940
Energy at 298.15K	-556.713444
Nuclear repulsion energy	239.798330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	3024	11.17
2	A	3115	3010	16.18
3	A	3109	3004	36.86
4	A	3105	3000	31.91
5	A	3092	2987	49.25
6	A	3083	2979	13.31
7	A	3039	2937	28.05
8	A	3033	2931	35.47
9	A	3032	2930	21.88
10	A	3024	2922	27.10
11	A	1528	1476	9.99
12	A	1518	1467	6.57
13	A	1507	1456	7.44
14	A	1506	1455	7.12
15	A	1499	1449	4.32
16	A	1487	1437	10.75
17	A	1436	1387	5.24
18	A	1418	1370	7.97
19	A	1379	1333	3.24
20	A	1355	1310	1.06
21	A	1294	1250	31.92
22	A	1188	1148	12.73
23	A	1136	1098	1.49
24	A	1088	1051	4.91
25	A	989	955	10.40
26	A	980	947	6.18
27	A	966	934	0.36
28	A	943	912	1.18
29	A	887	857	1.08
30	A	711	687	1.01
31	A	627	606	2.86
32	A	426	412	1.17
33	A	345	333	0.47
34	A	330	319	0.47
35	A	254	245	0.02
36	A	226	219	0.01
37	A	202	195	0.46
38	A	161	155	0.36
39	A	68	66	1.98

Atom	x (Å)	y (Å)	z (Å)
C1	2.102	0.371	0.301
S2	0.771	-0.709	-0.325
C3	-0.729	0.126	0.365
C4	-0.986	1.496	-0.262
C5	-1.911	-0.824	0.165
H6	3.044	-0.109	0.034
H7	2.078	1.362	-0.154
H8	2.056	0.462	1.388
H9	-0.547	0.243	1.439
H10	-0.148	2.181	-0.114
H11	-1.743	-1.784	0.657
H12	-1.160	1.405	-1.337
H13	-1.870	1.960	0.189
H14	-2.823	-0.384	0.581
H15	-2.091	-1.013	-0.897

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8250	2.8427	3.3340	4.1901	1.0904	1.0904	1.0917	2.8861	2.9169	4.4225	3.7943	4.2794	4.9903	4.5755
S2	1.8250		1.8505	2.8195	2.7296	2.3778	2.4549	2.4406	2.3991	3.0394	2.9055	3.0369	3.7896	3.7207	2.9346
C3	2.8427	1.8505		1.5280	1.5296	3.7948	3.1111	2.9862	1.0953	2.1883	2.1820	2.1725	2.1671	2.1655	2.1783
C4	3.3340	2.8195	1.5280		2.5334	4.3472	3.0687	3.6118	2.1572	1.0922	3.4890	1.0932	1.0957	2.7600	2.8139
C5	4.1901	2.7296	1.5296	2.5334		5.0085	4.5604	4.3463	2.1497	3.4947	1.0920	2.7907	2.7840	1.0941	1.0940
H6	1.0904	2.3778	3.7948	4.3472	5.0085		1.7694	1.7707	3.8722	3.9307	5.1098	4.6740	5.3337	5.8986	5.2963
H7	1.0904	2.4549	3.1111	3.0687	4.5604	1.7694		1.7858	3.2682	2.3722	5.0157	3.4484	4.0078	5.2543	4.8555
H8	1.0917	2.4406	2.9862	3.6118	4.3463	1.7707	1.7858		2.6130	3.1733	4.4735	4.3203	4.3702	5.0169	4.9594
H9	2.8861	2.3991	1.0953	2.1572	2.1497	3.8722	3.2682	2.6130		2.5148	2.4800	3.0712	2.5021	2.5112	3.0688
H10	2.9169	3.0394	2.1883	1.0922	3.4947	3.9307	2.3722	3.1733	2.5148		4.3424	1.7673	1.7621	3.7700	3.8194
H11	4.4225	2.9055	2.1820	3.4890	1.0920	5.1098	5.0157	4.4735	2.4800	4.3424		3.8059	3.7753	1.7698	1.7692
H12	3.7943	3.0369	2.1725	1.0932	2.7907	4.6740	3.4484	4.3203	3.0712	1.7673	3.8059		1.7720	3.1054	2.6279
H13	4.2794	3.7896	2.1671	1.0957	2.7840	5.3337	4.0078	4.3702	2.5021	1.7621	3.7753	1.7720		2.5603	3.1728
H14	4.9903	3.7207	2.1655	2.7600	1.0941	5.8986	5.2543	5.0169	2.5112	3.7700	1.7698	3.1054	2.5603		1.7657
H15	4.5755	2.9346	2.1783	2.8139	1.0940	5.2963	4.8555	4.9594	3.0688	3.8194	1.7692	2.6279	3.1728	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.321	S2	C1	H6	106.562
S2	C1	H7	112.244	S2	C1	H8	111.094
S2	C3	C4	112.787	S2	C3	C5	107.337
S2	C3	H9	106.214	C3	C4	H10	112.193
C3	C4	H12	110.868	C3	C4	H13	110.282
C3	C5	H11	111.586	C3	C5	H14	110.149
C3	C5	H15	111.172	C4	C3	C5	111.900
C4	C3	H9	109.534	C5	C3	H9	108.840
H6	C1	H7	108.460	H6	C1	H8	108.484
H7	C1	H8	109.842	H10	C4	H12	107.939
H10	C4	H13	107.292	H11	C5	H14	108.114
H11	C5	H15	108.072	H12	C4	H13	108.103
H14	C5	H15	107.604

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

using model chemistry: B3LYP/6-311G*

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/6-311G*

States and conformations

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