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	hartrees
Energy at 0K	-555.395571
Energy at 298.15K	-555.406382
HF Energy	-554.804730
Nuclear repulsion energy	241.870184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3026	10.22
2	A	3258	3016	12.49
3	A	3247	3006	33.31
4	A	3245	3004	17.47
5	A	3233	2993	43.38
6	A	3226	2987	7.85
7	A	3171	2936	22.64
8	A	3167	2932	15.24
9	A	3159	2924	28.41
10	A	3153	2920	18.72
11	A	1603	1484	8.56
12	A	1595	1477	4.29
13	A	1586	1468	10.07
14	A	1584	1466	2.16
15	A	1578	1461	3.26
16	A	1564	1448	9.71
17	A	1519	1406	5.03
18	A	1504	1393	6.04
19	A	1474	1364	2.75
20	A	1433	1327	1.31
21	A	1382	1279	31.26
22	A	1261	1167	7.37
23	A	1207	1117	1.33
24	A	1152	1066	2.96
25	A	1052	974	7.20
26	A	1043	966	4.32
27	A	1022	946	0.43
28	A	989	915	1.22
29	A	953	883	0.84
30	A	791	732	0.83
31	A	693	641	1.68
32	A	449	416	0.90
33	A	367	340	0.59
34	A	352	326	0.34
35	A	271	251	0.05
36	A	246	227	0.04
37	A	223	207	0.42
38	A	172	160	0.60
39	A	67	62	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	2.078	0.365	0.292
S2	0.760	-0.708	-0.317
C3	-0.712	0.121	0.365
C4	-0.963	1.488	-0.259
C5	-1.902	-0.809	0.158
H6	3.021	-0.115	0.046
H7	2.060	1.345	-0.178
H8	2.021	0.479	1.372
H9	-0.543	0.240	1.436
H10	-0.128	2.169	-0.103
H11	-1.744	-1.770	0.644
H12	-1.128	1.393	-1.332
H13	-1.849	1.945	0.185
H14	-2.804	-0.359	0.573
H15	-2.074	-0.987	-0.903

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8054	2.8016	3.2884	4.1518	1.0870	1.0865	1.0880	2.8629	2.8766	4.3916	3.7374	4.2338	4.9428	4.5270
S2	1.8054		1.8226	2.7929	2.7064	2.3654	2.4346	2.4194	2.3818	3.0187	2.8845	3.0019	3.7550	3.6900	2.9076
C3	2.8016	1.8226		1.5233	1.5247	3.7544	3.0788	2.9353	1.0911	2.1794	2.1722	2.1606	2.1560	2.1559	2.1660
C4	3.2884	2.7929	1.5233		2.5166	4.3061	3.0284	3.5485	2.1467	1.0883	3.4697	1.0892	1.0910	2.7368	2.7886
C5	4.1518	2.7064	1.5247	2.5166		4.9732	4.5228	4.3043	2.1401	3.4757	1.0882	2.7694	2.7543	1.0898	1.0899
H6	1.0870	2.3654	3.7544	4.3061	4.9732		1.7625	1.7640	3.8426	3.8934	5.0792	4.6247	5.2898	5.8536	5.2555
H7	1.0865	2.4346	3.0788	3.0284	4.5228	1.7625		1.7762	3.2565	2.3398	4.9848	3.3911	3.9718	5.2082	4.8021
H8	1.0880	2.4194	2.9353	3.5485	4.3043	1.7640	1.7762		2.5767	3.1073	4.4452	4.2505	4.3056	4.9619	4.9091
H9	2.8629	2.3818	1.0911	2.1467	2.1401	3.8426	3.2565	2.5767		2.5020	2.4711	3.0548	2.4846	2.4923	3.0532
H10	2.8766	3.0187	2.1794	1.0883	3.4757	3.8934	2.3398	3.1073	2.5020		4.3216	1.7633	1.7589	3.7417	3.7927
H11	4.3916	2.8845	2.1722	3.4697	1.0882	5.0792	4.9848	4.4452	2.4711	4.3216		3.7800	3.7439	1.7662	1.7654
H12	3.7374	3.0019	2.1606	1.0892	2.7694	4.6247	3.3911	4.2505	3.0548	1.7633	3.7800		1.7682	3.0832	2.5972
H13	4.2338	3.7550	2.1560	1.0910	2.7543	5.2898	3.9718	4.3056	2.4846	1.7589	3.7439	1.7682		2.5231	3.1357
H14	4.9428	3.6900	2.1559	2.7368	1.0898	5.8536	5.2082	4.9619	2.4923	3.7417	1.7662	3.0832	2.5231		1.7629
H15	4.5270	2.9076	2.1660	2.7886	1.0899	5.2555	4.8021	4.9091	3.0532	3.7927	1.7654	2.5972	3.1357	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.105	S2	C1	H6	107.100
S2	C1	H7	112.277	S2	C1	H8	111.038
S2	C3	C4	112.868	S2	C3	C5	107.576
S2	C3	H9	106.971	C3	C4	H10	112.055
C3	C4	H12	110.484	C3	C4	H13	110.007
C3	C5	H11	111.374	C3	C5	H14	109.981
C3	C5	H15	110.775	C4	C3	C5	111.306
C4	C3	H9	109.277	C5	C3	H9	108.672
H6	C1	H7	108.363	H6	C1	H8	108.393
H7	C1	H8	109.532	H10	C4	H12	108.153
H10	C4	H13	107.627	H11	C5	H14	108.367
H11	C5	H15	108.290	H12	C4	H13	108.396
H14	C5	H15	107.950

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

using model chemistry: CISD/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: CISD/6-31G*

States and conformations

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