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	hartrees
Energy at 0K	-554.900021
Energy at 298.15K	-554.910888
HF Energy	-554.900021
Nuclear repulsion energy	241.570367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	2951	14.69
2	A	3252	2942	15.97
3	A	3236	2927	48.52
4	A	3232	2924	26.21
5	A	3219	2911	68.10
6	A	3209	2903	4.96
7	A	3177	2874	32.21
8	A	3173	2871	9.14
9	A	3161	2859	42.84
10	A	3153	2853	25.80
11	A	1625	1470	7.16
12	A	1616	1462	4.59
13	A	1608	1454	7.69
14	A	1606	1452	1.90
15	A	1601	1448	3.45
16	A	1588	1436	7.53
17	A	1544	1397	3.02
18	A	1529	1383	3.89
19	A	1480	1339	3.49
20	A	1463	1323	1.14
21	A	1398	1265	34.47
22	A	1284	1161	9.96
23	A	1214	1098	0.98
24	A	1167	1056	2.59
25	A	1058	957	4.91
26	A	1049	949	1.51
27	A	1035	936	0.13
28	A	1008	912	0.69
29	A	948	858	1.28
30	A	782	708	1.77
31	A	688	622	2.88
32	A	453	410	0.95
33	A	370	335	0.55
34	A	354	320	0.41
35	A	271	245	0.06
36	A	241	218	0.03
37	A	219	198	0.43
38	A	178	161	0.46
39	A	69	62	2.10

Atom	x (Å)	y (Å)	z (Å)
C1	2.100	0.359	0.300
S2	0.766	-0.688	-0.326
C3	-0.720	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	1.377
H9	-0.544	0.236	1.425
H10	-0.168	2.170	-0.105
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	0.578
H15	-2.071	-1.017	-0.891

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8069	2.8308	3.3391	4.1722	1.0806	1.0797	1.0813	2.8760	2.9306	4.3940	3.7943	4.2736	4.9639	4.5498
S2	1.8069		1.8269	2.7989	2.7118	2.3557	2.4269	2.4133	2.3748	3.0152	2.8881	3.0151	3.7554	3.6898	2.9114
C3	2.8308	1.8269		1.5244	1.5257	3.7700	3.0963	2.9722	1.0836	2.1743	2.1677	2.1600	2.1524	2.1520	2.1646
C4	3.3391	2.7989	1.5244		2.5220	4.3397	3.0780	3.6149	2.1418	1.0820	3.4678	1.0832	1.0855	2.7369	2.7985
C5	4.1722	2.7118	1.5257	2.5220		4.9761	4.5421	4.3240	2.1358	3.4735	1.0820	2.7736	2.7613	1.0841	1.0842
H6	1.0806	2.3557	3.7700	4.3397	4.9761		1.7552	1.7571	3.8527	3.9348	5.0686	4.6620	5.3157	5.8580	5.2551
H7	1.0797	2.4269	3.0963	3.0780	4.5421	1.7552		1.7691	3.2490	2.3939	4.9840	3.4573	4.0096	5.2279	4.8331
H8	1.0813	2.4133	2.9722	3.6149	4.3240	1.7571	1.7691		2.6074	3.1868	4.4392	4.3137	4.3649	4.9890	4.9270
H9	2.8760	2.3748	1.0836	2.1418	2.1358	3.8527	3.2490	2.6074		2.4949	2.4611	3.0456	2.4765	2.4900	3.0437
H10	2.9306	3.0152	2.1743	1.0820	3.4735	3.9348	2.3939	3.1868	2.4949		4.3123	1.7533	1.7491	3.7371	3.7936
H11	4.3940	2.8881	2.1677	3.4678	1.0820	5.0686	4.9840	4.4392	2.4611	4.3123		3.7802	3.7411	1.7565	1.7550
H12	3.7943	3.0151	2.1600	1.0832	2.7736	4.6620	3.4573	4.3137	3.0456	1.7533	3.7802		1.7582	3.0766	2.6125
H13	4.2736	3.7554	2.1524	1.0855	2.7613	5.3157	4.0096	4.3649	2.4765	1.7491	3.7411	1.7582		2.5305	3.1492
H14	4.9639	3.6898	2.1520	2.7369	1.0841	5.8580	5.2279	4.9890	2.4900	3.7371	1.7565	3.0766	2.5305		1.7533
H15	4.5498	2.9114	2.1646	2.7985	1.0842	5.2551	4.8331	4.9270	3.0437	3.7936	1.7550	2.6125	3.1492	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	102.340	S2	C1	H6	106.617
S2	C1	H7	111.960	S2	C1	H8	110.835
S2	C3	C4	112.956	S2	C3	C5	107.635
S2	C3	H9	106.550	C3	C4	H10	111.948
C3	C4	H12	110.716	C3	C4	H13	109.974
C3	C5	H11	111.322	C3	C5	H14	109.942
C3	C5	H15	110.942	C4	C3	C5	111.554
C4	C3	H9	109.251	C5	C3	H9	108.696
H6	C1	H7	108.675	H6	C1	H8	108.731
H7	C1	H8	109.899	H10	C4	H12	108.143
H10	C4	H13	107.599	H11	C5	H14	108.374
H11	C5	H15	108.235	H12	C4	H13	108.335
H14	C5	H15	107.919

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

using model chemistry: HF/daug-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	-1.268
2	S	-0.654
3	C	0.923
4	C	-1.703
5	C	-1.385
6	H	0.444
7	H	0.422
8	H	0.502
9	H	0.351
10	H	0.346
11	H	0.383
12	H	0.437
13	H	0.299
14	H	0.470
15	H	0.432

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

	x	y	z
x	12.105	0.105	0.032
y	0.105	10.031	0.183
z	0.032	0.183	8.891

<r²>	183.457
(<r²>)^1/2	13.545

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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