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	hartrees
Energy at 0K	-554.899866
Energy at 298.15K	-554.910764
Nuclear repulsion energy	241.563952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	2970	14.73
2	A	3252	2961	15.97
3	A	3236	2946	48.71
4	A	3232	2943	26.12
5	A	3218	2930	68.23
6	A	3209	2922	4.87
7	A	3177	2892	32.20
8	A	3174	2889	9.01
9	A	3161	2878	42.85
10	A	3153	2871	25.80
11	A	1625	1480	7.11
12	A	1617	1472	4.64
13	A	1608	1464	7.63
14	A	1606	1462	2.01
15	A	1601	1458	3.42
16	A	1588	1446	7.51
17	A	1545	1406	3.00
18	A	1529	1392	3.88
19	A	1481	1348	3.52
20	A	1463	1332	1.13
21	A	1398	1273	34.53
22	A	1284	1169	9.97
23	A	1214	1105	0.97
24	A	1168	1063	2.58
25	A	1058	964	4.89
26	A	1049	955	1.52
27	A	1035	942	0.13
28	A	1009	918	0.70
29	A	948	863	1.28
30	A	783	712	1.76
31	A	688	626	2.89
32	A	453	413	0.95
33	A	370	337	0.55
34	A	354	322	0.41
35	A	271	247	0.06
36	A	241	219	0.03
37	A	219	199	0.43
38	A	179	163	0.46
39	A	69	63	2.10

Atom	x (Å)	y (Å)	z (Å)
C1	2.100	0.359	0.300
S2	0.766	-0.688	-0.327
C3	-0.721	0.120	0.362
C4	-0.994	1.487	-0.254
C5	-1.897	-0.831	0.163
H6	3.026	-0.123	0.024
H7	2.079	1.345	-0.139
H8	2.055	0.435	1.378
H9	-0.544	0.236	1.425
H10	-0.168	2.170	-0.106
H11	-1.722	-1.781	0.650
H12	-1.171	1.398	-1.319
H13	-1.873	1.930	0.202
H14	-2.799	-0.395	0.577
H15	-2.071	-1.017	-0.891

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8070	2.8309	3.3393	4.1722	1.0806	1.0797	1.0813	2.8759	2.9307	4.3941	3.7949	4.2736	4.9640	4.5498
S2	1.8070		1.8270	2.7990	2.7119	2.3557	2.4270	2.4134	2.3748	3.0151	2.8884	3.0154	3.7555	3.6899	2.9112
C3	2.8309	1.8270		1.5244	1.5256	3.7701	3.0966	2.9722	1.0836	2.1743	2.1677	2.1600	2.1524	2.1520	2.1646
C4	3.3393	2.7990	1.5244		2.5220	4.3400	3.0784	3.6150	2.1418	1.0820	3.4678	1.0832	1.0855	2.7367	2.7988
C5	4.1722	2.7119	1.5256	2.5220		4.9761	4.5423	4.3239	2.1358	3.4735	1.0820	2.7735	2.7615	1.0841	1.0842
H6	1.0806	2.3557	3.7701	4.3400	4.9761		1.7552	1.7571	3.8525	3.9349	5.0686	4.6628	5.3158	5.8580	5.2550
H7	1.0797	2.4270	3.0966	3.0784	4.5423	1.7552		1.7692	3.2491	2.3941	4.9842	3.4582	4.0099	5.2281	4.8334
H8	1.0813	2.4134	2.9722	3.6150	4.3239	1.7571	1.7692		2.6072	3.1869	4.4391	4.3141	4.3647	4.9890	4.9269
H9	2.8759	2.3748	1.0836	2.1418	2.1358	3.8525	3.2491	2.6072		2.4951	2.4608	3.0457	2.4764	2.4902	3.0437
H10	2.9307	3.0151	2.1743	1.0820	3.4735	3.9349	2.3941	3.1869	2.4951		4.3123	1.7533	1.7491	3.7370	3.7938
H11	4.3941	2.8884	2.1677	3.4678	1.0820	5.0686	4.9842	4.4391	2.4608	4.3123		3.7802	3.7411	1.7566	1.7551
H12	3.7949	3.0154	2.1600	1.0832	2.7735	4.6628	3.4582	4.3141	3.0457	1.7533	3.7802		1.7583	3.0760	2.6127
H13	4.2736	3.7555	2.1524	1.0855	2.7615	5.3158	4.0099	4.3647	2.4764	1.7491	3.7411	1.7583		2.5305	3.1499
H14	4.9640	3.6899	2.1520	2.7367	1.0841	5.8580	5.2281	4.9890	2.4902	3.7370	1.7566	3.0760	2.5305		1.7532
H15	4.5498	2.9112	2.1646	2.7988	1.0842	5.2550	4.8334	4.9269	3.0437	3.7938	1.7551	2.6127	3.1499	1.7532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	102.337	S2	C1	H6	106.611
S2	C1	H7	111.957	S2	C1	H8	110.838
S2	C3	C4	112.955	S2	C3	C5	107.634
S2	C3	H9	106.545	C3	C4	H10	111.948
C3	C4	H12	110.719	C3	C4	H13	109.973
C3	C5	H11	111.323	C3	C5	H14	109.941
C3	C5	H15	110.947	C4	C3	C5	111.557
C4	C3	H9	109.256	C5	C3	H9	108.694
H6	C1	H7	108.676	H6	C1	H8	108.731
H7	C1	H8	109.903	H10	C4	H12	108.141
H10	C4	H13	107.601	H11	C5	H14	108.374
H11	C5	H15	108.234	H12	C4	H13	108.333
H14	C5	H15	107.915

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

using model chemistry: HF/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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Number	Element	Mulliken
1	C	-0.844
2	S	-0.331
3	C	0.329
4	C	-1.044
5	C	-1.031
6	H	0.289
7	H	0.285
8	H	0.276
9	H	0.285
10	H	0.317
11	H	0.306
12	H	0.312
13	H	0.275
14	H	0.274
15	H	0.302

	x	y	z	Total
	-0.291	1.448	1.064	1.820
CHELPG
AIM
ESP

	x	y	z
x	12.099	0.104	0.032
y	0.104	10.023	0.185
z	0.032	0.185	8.882

<r²>	183.467
(<r²>)^1/2	13.545

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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