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	hartrees
Energy at 0K	-553.937884
Energy at 298.15K	-553.948445
Nuclear repulsion energy	239.255349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3019	8.60
2	A	3131	3012	19.00
3	A	3128	3009	20.85
4	A	3125	3007	18.67
5	A	3115	2996	28.53
6	A	3106	2988	12.24
7	A	3058	2942	7.30
8	A	3054	2938	20.74
9	A	3052	2936	27.05
10	A	3045	2929	17.43
11	A	1573	1513	10.60
12	A	1566	1506	6.87
13	A	1556	1497	11.32
14	A	1554	1495	6.07
15	A	1548	1490	5.06
16	A	1538	1480	10.48
17	A	1469	1413	7.47
18	A	1452	1397	11.68
19	A	1417	1363	1.32
20	A	1373	1321	2.10
21	A	1312	1262	26.82
22	A	1209	1164	14.04
23	A	1135	1092	1.47
24	A	1110	1068	5.10
25	A	1011	973	13.27
26	A	1004	966	6.78
27	A	987	950	0.74
28	A	966	929	1.76
29	A	874	841	1.29
30	A	703	676	0.74
31	A	629	605	1.94
32	A	428	412	0.99
33	A	351	338	0.74
34	A	333	320	0.59
35	A	254	245	0.03
36	A	232	223	0.00
37	A	205	197	0.59
38	A	161	155	0.57
39	A	74	71	1.75

Atom	x (Å)	y (Å)	z (Å)
C1	2.103	0.369	0.315
S2	0.772	-0.706	-0.338
C3	-0.719	0.125	0.377
C4	-0.989	1.497	-0.272
C5	-1.918	-0.827	0.175
H6	3.051	-0.065	-0.014
H7	2.028	1.387	-0.077
H8	2.084	0.391	1.409
H9	-0.538	0.252	1.452
H10	-0.139	2.175	-0.147
H11	-1.742	-1.788	0.666
H12	-1.179	1.371	-1.343
H13	-1.868	1.963	0.191
H14	-2.823	-0.374	0.595
H15	-2.085	-1.003	-0.894

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8312	2.8327	3.3426	4.1966	1.0938	1.0933	1.0943	2.8771	2.9154	4.4226	3.8106	4.2800	4.9890	4.5697
S2	1.8312		1.8509	2.8206	2.7406	2.3901	2.4547	2.4452	2.4159	3.0277	2.9155	3.0215	3.7908	3.7287	2.9257
C3	2.8327	1.8509		1.5409	1.5441	3.7952	3.0563	2.9988	1.0966	2.1936	2.1892	2.1731	2.1748	2.1733	2.1811
C4	3.3426	2.8206	1.5409		2.5414	4.3391	3.0248	3.6731	2.1731	1.0946	3.4982	1.0948	1.0975	2.7595	2.7997
C5	4.1966	2.7406	1.5441	2.5414		5.0306	4.5308	4.3614	2.1674	3.5037	1.0942	2.7710	2.7897	1.0959	1.0959
H6	1.0938	2.3901	3.7952	4.3391	5.0306		1.7774	1.7796	3.8897	3.9003	5.1392	4.6608	5.3245	5.9137	5.2953
H7	1.0933	2.4547	3.0563	3.0248	4.5308	1.7774		1.7898	3.1948	2.3066	4.9845	3.4473	3.9469	5.2038	4.8265
H8	1.0943	2.4452	2.9988	3.6731	4.3614	1.7796	1.7898		2.6263	3.2474	4.4658	4.3796	4.4239	5.0326	4.9631
H9	2.8771	2.4159	1.0966	2.1731	2.1674	3.8897	3.1948	2.6263		2.5320	2.4959	3.0776	2.5064	2.5190	3.0775
H10	2.9154	3.0277	2.1936	1.0946	3.5037	3.9003	2.3066	3.2474	2.5320		4.3518	1.7771	1.7743	3.7751	3.8010
H11	4.4226	2.9155	2.1892	3.4982	1.0942	5.1392	4.9845	4.4658	2.4959	4.3518		3.7862	3.7829	1.7811	1.7798
H12	3.8106	3.0215	2.1731	1.0948	2.7710	4.6608	3.4473	4.3796	3.0776	1.7771	3.7862		1.7829	3.0830	2.5809
H13	4.2800	3.7908	2.1748	1.0975	2.7897	5.3245	3.9469	4.4239	2.5064	1.7743	3.7829	1.7829		2.5565	3.1658
H14	4.9890	3.7287	2.1733	2.7595	1.0959	5.9137	5.2038	5.0326	2.5190	3.7751	1.7811	3.0830	2.5565		1.7770
H15	4.5697	2.9257	2.1811	2.7997	1.0959	5.2953	4.8265	4.9631	3.0775	3.8010	1.7798	2.5809	3.1658	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.583	S2	C1	H6	106.879
S2	C1	H7	111.640	S2	C1	H8	110.871
S2	C3	C4	112.205	S2	C3	C5	107.311
S2	C3	H9	107.317	C3	C4	H10	111.549
C3	C4	H12	109.916	C3	C4	H13	109.891
C3	C5	H11	111.000	C3	C5	H14	109.649
C3	C5	H15	110.252	C4	C3	C5	110.930
C4	C3	H9	109.810	C5	C3	H9	109.143
H6	C1	H7	108.717	H6	C1	H8	108.837
H7	C1	H8	109.793	H10	C4	H12	108.519
H10	C4	H13	108.071	H11	C5	H14	108.831
H11	C5	H15	108.711	H12	C4	H13	108.828
H14	C5	H15	108.341

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

using model chemistry: B3LYP/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: B3LYP/3-21G*

States and conformations

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