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	hartrees
Energy at 0K	-556.560380
Energy at 298.15K	-556.570846
Nuclear repulsion energy	240.160651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3045	5.12
2	A	3139	3029	14.53
3	A	3138	3028	14.65
4	A	3135	3025	20.90
5	A	3122	3013	28.52
6	A	3115	3006	14.17
7	A	3042	2936	11.66
8	A	3042	2935	21.77
9	A	3040	2933	41.06
10	A	3034	2928	25.16
11	A	1477	1425	6.47
12	A	1466	1415	6.78
13	A	1456	1405	6.58
14	A	1453	1403	4.02
15	A	1448	1397	5.48
16	A	1434	1384	8.56
17	A	1393	1345	3.84
18	A	1380	1332	7.27
19	A	1332	1286	1.92
20	A	1321	1275	1.34
21	A	1255	1211	30.69
22	A	1171	1130	12.75
23	A	1141	1101	0.97
24	A	1064	1027	4.14
25	A	963	930	5.01
26	A	952	918	3.13
27	A	948	915	3.61
28	A	923	891	1.28
29	A	901	869	0.93
30	A	735	709	1.10
31	A	640	617	2.25
32	A	420	406	0.84
33	A	343	331	0.93
34	A	324	313	0.36
35	A	255	246	0.09
36	A	226	218	0.00
37	A	198	191	0.49
38	A	156	150	0.55
39	A	65	62	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	2.094	0.365	0.310
S2	0.770	-0.697	-0.334
C3	-0.725	0.125	0.364
C4	-0.992	1.489	-0.262
C5	-1.898	-0.831	0.172
H6	3.041	-0.101	0.003
H7	2.054	1.381	-0.111
H8	2.066	0.414	1.409
H9	-0.535	0.246	1.445
H10	-0.149	2.182	-0.121
H11	-1.714	-1.797	0.666
H12	-1.176	1.393	-1.344
H13	-1.881	1.954	0.199
H14	-2.817	-0.395	0.594
H15	-2.079	-1.024	-0.899

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8152	2.8294	3.3340	4.1693	1.0995	1.1003	1.1012	2.8658	2.9183	4.3937	3.8058	4.2820	4.9775	4.5608
S2	1.8152		1.8428	2.8085	2.7181	2.3725	2.4527	2.4399	2.3990	3.0290	2.8949	3.0286	3.7863	3.7170	2.9224
C3	2.8294	1.8428		1.5244	1.5258	3.7901	3.0859	2.9941	1.1046	2.1900	2.1833	2.1741	2.1699	2.1682	2.1789
C4	3.3340	2.8085	1.5244		2.5286	4.3439	3.0518	3.6472	2.1611	1.1004	3.4905	1.1016	1.1037	2.7593	2.8107
C5	4.1693	2.7181	1.5258	2.5286		4.9955	4.5375	4.3351	2.1542	3.4963	1.1001	2.7865	2.7861	1.1019	1.1024
H6	1.0995	2.3725	3.7901	4.3439	4.9955		1.7846	1.7873	3.8714	3.9248	5.0924	4.6726	5.3375	5.8954	5.2802
H7	1.1003	2.4527	3.0859	3.0518	4.5375	1.7846		1.8015	3.2264	2.3438	4.9904	3.4575	3.9881	5.2323	4.8459
H8	1.1012	2.4399	2.9941	3.6472	4.3351	1.7873	1.8015		2.6062	3.2206	4.4423	4.3646	4.4059	5.0162	4.9572
H9	2.8658	2.3990	1.1046	2.1611	2.1542	3.8714	3.2264	2.6062		2.5200	2.4848	3.0833	2.5067	2.5189	3.0807
H10	2.9183	3.0290	2.1900	1.1004	3.4963	3.9248	2.3438	3.2206	2.5200		4.3478	1.7814	1.7758	3.7778	3.8215
H11	4.3937	2.8949	2.1833	3.4905	1.1001	5.0924	4.9904	4.4423	2.4848	4.3478		3.8084	3.7842	1.7852	1.7829
H12	3.8058	3.0286	2.1741	1.1016	2.7865	4.6726	3.4575	4.3646	3.0833	1.7814	3.8084		1.7867	3.1056	2.6175
H13	4.2820	3.7863	2.1699	1.1037	2.7861	5.3375	3.9881	4.4059	2.5067	1.7758	3.7842	1.7867		2.5599	3.1799
H14	4.9775	3.7170	2.1682	2.7593	1.1019	5.8954	5.2323	5.0162	2.5189	3.7778	1.7852	3.1056	2.5599		1.7799
H15	4.5608	2.9224	2.1789	2.8107	1.1024	5.2802	4.8459	4.9572	3.0807	3.8215	1.7829	2.6175	3.1799	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.333	S2	C1	H6	106.371
S2	C1	H7	112.219	S2	C1	H8	111.198
S2	C3	C4	112.702	S2	C3	C5	107.211
S2	C3	H9	106.245	C3	C4	H10	112.089
C3	C4	H12	110.743	C3	C4	H13	110.286
C3	C5	H11	111.465	C3	C5	H14	110.163
C3	C5	H15	110.975	C4	C3	C5	111.996
C4	C3	H9	109.546	C5	C3	H9	108.913
H6	C1	H7	108.439	H6	C1	H8	108.621
H7	C1	H8	109.838	H10	C4	H12	107.993
H10	C4	H13	107.351	H11	C5	H14	108.328
H11	C5	H15	108.092	H12	C4	H13	108.231
H14	C5	H15	107.691

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.182
2	S	-0.063
3	C	-0.270
4	C	-0.022
5	C	-0.034
6	H	0.080
7	H	0.077
8	H	0.073
9	H	0.057
10	H	0.040
11	H	0.053
12	H	0.051
13	H	0.042
14	H	0.045
15	H	0.053

	x	y	z	Total
	-0.248	1.247	0.916	1.567
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	184.022
(<r²>)^1/2	13.565

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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