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	hartrees
Energy at 0K	-556.503076
Energy at 298.15K	-556.513516
Nuclear repulsion energy	237.981652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3059	6.50
2	A	3193	3045	14.13
3	A	3166	3020	24.99
4	A	3161	3014	23.78
5	A	3146	3000	31.10
6	A	3137	2992	17.20
7	A	3090	2947	14.04
8	A	3085	2942	22.90
9	A	3063	2922	27.02
10	A	3056	2915	25.82
11	A	1546	1474	10.41
12	A	1538	1467	7.61
13	A	1530	1459	16.67
14	A	1528	1457	3.78
15	A	1520	1450	4.69
16	A	1511	1441	15.03
17	A	1459	1391	9.06
18	A	1443	1376	14.69
19	A	1397	1333	2.21
20	A	1378	1315	1.19
21	A	1299	1239	35.03
22	A	1213	1157	16.84
23	A	1171	1117	1.19
24	A	1103	1051	6.34
25	A	1007	961	12.55
26	A	992	946	4.47
27	A	989	943	2.99
28	A	963	918	2.25
29	A	914	872	1.18
30	A	698	666	1.62
31	A	612	584	4.07
32	A	419	399	1.47
33	A	334	318	1.06
34	A	320	305	0.92
35	A	244	233	0.04
36	A	221	211	0.01
37	A	205	195	0.48
38	A	145	138	0.70
39	A	65	62	2.12

Atom	x (Å)	y (Å)	z (Å)
C1	2.120	0.397	0.297
S2	0.775	-0.744	-0.315
C3	-0.755	0.139	0.377
C4	-0.965	1.497	-0.278
C5	-1.936	-0.798	0.163
H6	3.067	-0.094	0.071
H7	2.085	1.359	-0.213
H8	2.037	0.536	1.376
H9	-0.566	0.260	1.449
H10	-0.113	2.163	-0.124
H11	-1.777	-1.760	0.657
H12	-1.120	1.382	-1.354
H13	-1.850	1.985	0.148
H14	-2.848	-0.348	0.569
H15	-2.097	-0.982	-0.903

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8674	2.8878	3.3259	4.2312	1.0896	1.0898	1.0911	2.9259	2.8782	4.4689	3.7680	4.2786	5.0313	4.5962
S2	1.8674		1.8971	2.8373	2.7534	2.4133	2.4800	2.4677	2.4323	3.0458	2.9133	3.0319	3.8145	3.7500	2.9407
C3	2.8878	1.8971		1.5214	1.5235	3.8407	3.1461	2.9910	1.0954	2.1813	2.1750	2.1623	2.1581	2.1578	2.1673
C4	3.3259	2.8373	1.5214		2.5306	4.3483	3.0536	3.5592	2.1615	1.0931	3.4837	1.0936	1.0963	2.7684	2.7952
C5	4.2312	2.7534	1.5235	2.5306		5.0530	4.5786	4.3628	2.1569	3.4897	1.0923	2.7794	2.7848	1.0949	1.0943
H6	1.0896	2.4133	3.8407	4.3483	5.0530		1.7768	1.7780	3.9009	3.9040	5.1555	4.6623	5.3383	5.9410	5.3288
H7	1.0898	2.4800	3.1461	3.0536	4.5786	1.7768		1.7904	3.3159	2.3414	5.0396	3.4016	4.0000	5.2779	4.8413
H8	1.0911	2.4677	2.9910	3.5592	4.3628	1.7780	1.7904		2.6177	3.0847	4.5091	4.2583	4.3255	5.0289	4.9580
H9	2.9259	2.4323	1.0954	2.1615	2.1569	3.9009	3.3159	2.6177		2.5103	2.4849	3.0704	2.5138	2.5206	3.0694
H10	2.8782	3.0458	2.1813	1.0931	3.4897	3.9040	2.3414	3.0847	2.5103		4.3323	1.7716	1.7670	3.7771	3.7992
H11	4.4689	2.9133	2.1750	3.4837	1.0923	5.1555	5.0396	4.5091	2.4849	4.3323		3.7880	3.7800	1.7742	1.7725
H12	3.7680	3.0319	2.1623	1.0936	2.7794	4.6623	3.4016	4.2583	3.0704	1.7716	3.7880		1.7755	3.1112	2.5973
H13	4.2786	3.8145	2.1581	1.0963	2.7848	5.3383	4.0000	4.3255	2.5138	1.7670	3.7800	1.7755		2.5723	3.1572
H14	5.0313	3.7500	2.1578	2.7684	1.0949	5.9410	5.2779	5.0289	2.5206	3.7771	1.7742	3.1112	2.5723		1.7706
H15	4.5962	2.9407	2.1673	2.7952	1.0943	5.3288	4.8413	4.9580	3.0694	3.7992	1.7725	2.5973	3.1572	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.188	S2	C1	H6	106.406
S2	C1	H7	111.250	S2	C1	H8	110.272
S2	C3	C4	111.724	S2	C3	C5	106.702
S2	C3	H9	105.596	C3	C4	H10	112.044
C3	C4	H12	110.488	C3	C4	H13	110.000
C3	C5	H11	111.434	C3	C5	H14	109.909
C3	C5	H15	110.705	C4	C3	C5	112.419
C4	C3	H9	110.312	C5	C3	H9	109.809
H6	C1	H7	109.224	H6	C1	H8	109.237
H7	C1	H8	110.352	H10	C4	H12	108.223
H10	C4	H13	107.622	H11	C5	H14	108.421
H11	C5	H15	108.314	H12	C4	H13	108.343
H14	C5	H15	107.956

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

using model chemistry: B1B95/6-31G

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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Number	Element	Mulliken
1	C	-0.692
2	S	0.201
3	C	-0.387
4	C	-0.433
5	C	-0.446
6	H	0.200
7	H	0.191
8	H	0.187
9	H	0.186
10	H	0.157
11	H	0.175
12	H	0.172
13	H	0.157
14	H	0.160
15	H	0.171

	x	y	z	Total
	-0.392	1.664	1.069	2.016
CHELPG
AIM
ESP

	x	y	z
x	10.916	-0.046	-0.086
y	-0.046	8.389	0.396
z	-0.086	0.396	7.185

<r²>	186.801
(<r²>)^1/2	13.668

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

using model chemistry: B1B95/6-31G

States and conformations

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