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	hartrees
Energy at 0K	-555.517677
Energy at 298.15K	-555.528360
HF Energy	-554.803927
Nuclear repulsion energy	240.990248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3016	9.82
2	A	3176	3006	11.83
3	A	3168	2999	30.55
4	A	3167	2997	13.69
5	A	3155	2986	38.17
6	A	3149	2981	6.94
7	A	3089	2924	20.47
8	A	3081	2916	16.46
9	A	3078	2913	23.68
10	A	3074	2909	16.86
11	A	1561	1477	8.92
12	A	1552	1469	4.48
13	A	1543	1460	9.68
14	A	1542	1459	2.48
15	A	1535	1453	3.30
16	A	1521	1439	9.65
17	A	1475	1396	5.46
18	A	1460	1382	6.83
19	A	1433	1357	2.42
20	A	1395	1320	1.35
21	A	1347	1275	27.56
22	A	1229	1163	6.59
23	A	1179	1116	1.15
24	A	1121	1061	2.87
25	A	1025	970	7.04
26	A	1016	961	5.03
27	A	997	943	0.48
28	A	963	911	1.27
29	A	933	883	0.77
30	A	769	728	0.55
31	A	675	639	1.12
32	A	440	416	0.79
33	A	359	339	0.57
34	A	345	326	0.30
35	A	264	250	0.05
36	A	240	228	0.06
37	A	220	208	0.41
38	A	165	156	0.61
39	A	63	60	1.71

Atom	x (Å)	y (Å)	z (Å)
C1	2.078	0.369	0.296
S2	0.762	-0.715	-0.320
C3	-0.713	0.123	0.366
C4	-0.961	1.493	-0.264
C5	-1.909	-0.808	0.162
H6	3.031	-0.114	0.058
H7	2.063	1.354	-0.179
H8	2.013	0.485	1.383
H9	-0.540	0.244	1.444
H10	-0.117	2.175	-0.110
H11	-1.750	-1.774	0.653
H12	-1.127	1.392	-1.343
H13	-1.850	1.956	0.183
H14	-2.814	-0.351	0.580
H15	-2.081	-0.989	-0.906

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8130	2.8026	3.2884	4.1591	1.0941	1.0937	1.0952	2.8612	2.8721	4.4013	3.7425	4.2389	4.9533	4.5378
S2	1.8130		1.8296	2.8011	2.7155	2.3773	2.4474	2.4308	2.3932	3.0280	2.8946	3.0087	3.7699	3.7056	2.9160
C3	2.8026	1.8296		1.5279	1.5294	3.7636	3.0841	2.9321	1.0988	2.1887	2.1812	2.1680	2.1651	2.1651	2.1741
C4	3.2884	2.8011	1.5279		2.5250	4.3148	3.0275	3.5458	2.1571	1.0953	3.4840	1.0962	1.0980	2.7475	2.7977
C5	4.1591	2.7155	1.5294	2.5250		4.9891	4.5342	4.3064	2.1505	3.4902	1.0953	2.7780	2.7648	1.0968	1.0970
H6	1.0941	2.3773	3.7636	4.3148	4.9891		1.7740	1.7753	3.8469	3.8959	5.0955	4.6384	5.3035	5.8731	5.2754
H7	1.0937	2.4474	3.0841	3.0275	4.5342	1.7740		1.7879	3.2612	2.3305	5.0007	3.3951	3.9755	5.2214	4.8153
H8	1.0952	2.4308	2.9321	3.5458	4.3064	1.7753	1.7879		2.5650	3.1024	4.4493	4.2559	4.3049	4.9649	4.9173
H9	2.8612	2.3932	1.0988	2.1571	2.1505	3.8469	3.2612	2.5650		2.5140	2.4824	3.0704	2.4976	2.5050	3.0691
H10	2.8721	3.0280	2.1887	1.0953	3.4902	3.8959	2.3305	3.1024	2.5140		4.3407	1.7751	1.7712	3.7590	3.8078
H11	4.4013	2.8946	2.1812	3.4840	1.0953	5.0955	5.0007	4.4493	2.4824	4.3407		3.7945	3.7609	1.7784	1.7774
H12	3.7425	3.0087	2.1680	1.0962	2.7780	4.6384	3.3951	4.2559	3.0704	1.7751	3.7945		1.7802	3.0956	2.6020
H13	4.2389	3.7699	2.1651	1.0980	2.7648	5.3035	3.9755	4.3049	2.4976	1.7712	3.7609	1.7802		2.5318	3.1480
H14	4.9533	3.7056	2.1651	2.7475	1.0968	5.8731	5.2214	4.9649	2.5050	3.7590	1.7784	3.0956	2.5318		1.7748
H15	4.5378	2.9160	2.1741	2.7977	1.0970	5.2754	4.8153	4.9173	3.0691	3.8078	1.7774	2.6020	3.1480	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.596	S2	C1	H6	107.117
S2	C1	H7	112.330	S2	C1	H8	110.986
S2	C3	C4	112.773	S2	C3	C5	107.547
S2	C3	H9	106.956	C3	C4	H10	112.044
C3	C4	H12	110.338	C3	C4	H13	109.997
C3	C5	H11	111.332	C3	C5	H14	109.965
C3	C5	H15	110.667	C4	C3	C5	111.359
C4	C3	H9	109.328	C5	C3	H9	108.708
H6	C1	H7	108.364	H6	C1	H8	108.372
H7	C1	H8	109.534	H10	C4	H12	108.189
H10	C4	H13	107.714	H11	C5	H14	108.443
H11	C5	H15	108.342	H12	C4	H13	108.449
H14	C5	H15	107.995

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

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

States and conformations

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