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	hartrees
Energy at 0K	-556.593517
Energy at 298.15K	-556.603836
Nuclear repulsion energy	235.953911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3061	15.85
2	A	3172	3050	30.18
3	A	3146	3024	57.44
4	A	3140	3018	26.66
5	A	3126	3005	53.14
6	A	3116	2996	20.11
7	A	3076	2957	13.23
8	A	3064	2945	37.91
9	A	3039	2922	37.25
10	A	3032	2915	31.56
11	A	1529	1470	14.53
12	A	1520	1461	9.67
13	A	1512	1454	6.79
14	A	1509	1451	12.31
15	A	1503	1445	6.56
16	A	1493	1435	14.13
17	A	1444	1388	11.74
18	A	1428	1372	19.47
19	A	1384	1330	0.71
20	A	1356	1303	0.98
21	A	1290	1240	30.33
22	A	1197	1151	21.34
23	A	1154	1109	1.84
24	A	1095	1053	10.86
25	A	1000	961	15.54
26	A	987	949	6.95
27	A	977	939	0.45
28	A	952	915	2.44
29	A	893	859	1.59
30	A	671	645	1.45
31	A	592	569	4.04
32	A	417	400	1.34
33	A	335	322	0.98
34	A	320	308	0.98
35	A	240	231	0.10
36	A	206	198	0.02
37	A	193	185	0.74
38	A	139	134	0.45
39	A	62	60	2.17

Atom	x (Å)	y (Å)	z (Å)
C1	2.145	0.395	0.320
S2	0.789	-0.730	-0.338
C3	-0.759	0.137	0.377
C4	-1.004	1.505	-0.282
C5	-1.942	-0.827	0.182
H6	3.094	-0.085	0.065
H7	2.100	1.381	-0.148
H8	2.067	0.486	1.408
H9	-0.557	0.264	1.448
H10	-0.154	2.185	-0.144
H11	-1.766	-1.783	0.688
H12	-1.178	1.389	-1.358
H13	-1.890	1.985	0.161
H14	-2.860	-0.382	0.591
H15	-2.111	-1.029	-0.884

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8812	2.9167	3.3937	4.2688	1.0934	1.0932	1.0944	2.9315	2.9509	4.4920	3.8541	4.3405	5.0725	4.6471
S2	1.8812		1.9127	2.8658	2.7817	2.4279	2.4926	2.4820	2.4471	3.0690	2.9478	3.0654	3.8461	3.7808	2.9659
C3	2.9167	1.9127		1.5378	1.5387	3.8726	3.1620	3.0284	1.0976	2.1973	2.1906	2.1798	2.1768	2.1744	2.1856
C4	3.3937	2.8658	1.5378		2.5563	4.4099	3.1097	3.6504	2.1757	1.0967	3.5121	1.0970	1.1001	2.7869	2.8300
C5	4.2688	2.7817	1.5387	2.5563		5.0925	4.6181	4.3932	2.1706	3.5175	1.0962	2.8044	2.8124	1.0986	1.0979
H6	1.0934	2.4279	3.8726	4.4099	5.0925		1.7843	1.7850	3.9204	3.9682	5.1862	4.7384	5.3979	5.9848	5.3748
H7	1.0932	2.4926	3.1620	3.1097	4.6181	1.7843		1.7955	3.2951	2.3930	5.0656	3.4947	4.0473	5.3157	4.9076
H8	1.0944	2.4820	3.0284	3.6504	4.3932	1.7850	1.7955		2.6337	3.1980	4.5118	4.3587	4.4111	5.0688	5.0003
H9	2.9315	2.4471	1.0976	2.1757	2.1706	3.9204	3.2951	2.6337		2.5274	2.4955	3.0867	2.5290	2.5404	3.0861
H10	2.9509	3.0690	2.1973	1.0967	3.5175	3.9682	2.3930	3.1980	2.5274		4.3626	1.7765	1.7738	3.8011	3.8342
H11	4.4920	2.9478	2.1906	3.5121	1.0962	5.1862	5.0656	4.5118	2.4955	4.3626		3.8202	3.8066	1.7800	1.7780
H12	3.8541	3.0654	2.1798	1.0970	2.8044	4.7384	3.4947	4.3587	3.0867	1.7765	3.8202		1.7806	3.1245	2.6340
H13	4.3405	3.8461	2.1768	1.1001	2.8124	5.3979	4.0473	4.4111	2.5290	1.7738	3.8066	1.7806		2.5938	3.1972
H14	5.0725	3.7808	2.1744	2.7869	1.0986	5.9848	5.3157	5.0688	2.5404	3.8011	1.7800	3.1245	2.5938		1.7760
H15	4.6471	2.9659	2.1856	2.8300	1.0979	5.3748	4.9076	5.0003	3.0861	3.8342	1.7780	2.6340	3.1972	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.488	S2	C1	H6	106.384
S2	C1	H7	111.078	S2	C1	H8	110.233
S2	C3	C4	111.855	S2	C3	C5	106.909
S2	C3	H9	105.547	C3	C4	H10	111.950
C3	C4	H12	110.531	C3	C4	H13	110.111
C3	C5	H11	111.370	C3	C5	H14	109.948
C3	C5	H15	110.868	C4	C3	C5	112.383
C4	C3	H9	110.167	C5	C3	H9	109.707
H6	C1	H7	109.378	H6	C1	H8	109.353
H7	C1	H8	110.322	H10	C4	H12	108.164
H10	C4	H13	107.691	H11	C5	H14	108.387
H11	C5	H15	108.258	H12	C4	H13	108.271
H14	C5	H15	107.904

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

using model chemistry: B3LYP/SDD

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	-0.799
2	S	0.132
3	C	-0.288
4	C	-0.587
5	C	-0.613
6	H	0.237
7	H	0.237
8	H	0.234
9	H	0.220
10	H	0.206
11	H	0.218
12	H	0.211
13	H	0.191
14	H	0.195
15	H	0.207

	x	y	z	Total
	-0.381	1.523	1.054	1.891
CHELPG
AIM
ESP

	x	y	z
x	11.175	0.073	-0.083
y	0.073	8.200	0.497
z	-0.083	0.497	6.905

<r²>	190.055
(<r²>)^1/2	13.786

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

using model chemistry: B3LYP/SDD

States and conformations

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