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	hartrees
Energy at 0K	-556.543855
Energy at 298.15K	-556.554339
Nuclear repulsion energy	237.617597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3046	5.72
2	A	3204	3033	13.99
3	A	3175	3006	25.28
4	A	3170	3001	22.34
5	A	3155	2986	31.98
6	A	3146	2978	15.43
7	A	3099	2933	18.83
8	A	3095	2930	19.34
9	A	3072	2908	27.48
10	A	3064	2901	25.81
11	A	1557	1474	12.02
12	A	1549	1466	8.27
13	A	1538	1456	4.07
14	A	1537	1455	14.06
15	A	1529	1447	7.09
16	A	1520	1439	15.37
17	A	1472	1393	9.42
18	A	1455	1377	16.02
19	A	1406	1331	1.79
20	A	1388	1314	1.09
21	A	1311	1241	35.37
22	A	1223	1158	17.63
23	A	1177	1114	1.29
24	A	1115	1055	6.72
25	A	1013	959	13.13
26	A	1001	948	5.89
27	A	998	945	2.12
28	A	972	921	2.34
29	A	918	869	1.35
30	A	703	665	1.56
31	A	616	583	4.11
32	A	428	405	1.51
33	A	342	324	1.13
34	A	328	311	0.88
35	A	252	239	0.08
36	A	227	215	0.00
37	A	197	186	0.67
38	A	141	133	0.57
39	A	63	60	2.28

Atom	x (Å)	y (Å)	z (Å)
C1	2.129	0.395	0.306
S2	0.779	-0.734	-0.323
C3	-0.757	0.138	0.375
C4	-0.984	1.495	-0.278
C5	-1.933	-0.810	0.170
H6	3.074	-0.082	0.045
H7	2.078	1.374	-0.171
H8	2.064	0.497	1.390
H9	-0.563	0.261	1.447
H10	-0.137	2.170	-0.129
H11	-1.765	-1.769	0.667
H12	-1.145	1.381	-1.354
H13	-1.870	1.975	0.155
H14	-2.846	-0.365	0.580
H15	-2.099	-0.999	-0.895

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8690	2.8981	3.3527	4.2395	1.0898	1.0899	1.0910	2.9275	2.9108	4.4693	3.8009	4.3023	5.0402	4.6113
S2	1.8690		1.8997	2.8427	2.7581	2.4135	2.4807	2.4702	2.4345	3.0514	2.9193	3.0400	3.8192	3.7544	2.9466
C3	2.8981	1.8997		1.5228	1.5249	3.8509	3.1401	3.0192	1.0957	2.1832	2.1765	2.1647	2.1589	2.1586	2.1700
C4	3.3527	2.8427	1.5228		2.5329	4.3651	3.0659	3.6150	2.1621	1.0932	3.4862	1.0937	1.0965	2.7680	2.8011
C5	4.2395	2.7581	1.5249	2.5329		5.0610	4.5798	4.3789	2.1570	3.4924	1.0925	2.7833	2.7857	1.0951	1.0944
H6	1.0898	2.4135	3.8509	4.3651	5.0610		1.7771	1.7783	3.9128	3.9253	5.1615	4.6793	5.3554	5.9504	5.3369
H7	1.0899	2.4807	3.1401	3.0659	4.5798	1.7771		1.7906	3.2914	2.3536	5.0342	3.4330	4.0064	5.2754	4.8583
H8	1.0910	2.4702	3.0192	3.6150	4.3789	1.7783	1.7906		2.6388	3.1544	4.5073	4.3139	4.3803	5.0505	4.9791
H9	2.9275	2.4345	1.0957	2.1621	2.1570	3.9128	3.2914	2.6388		2.5120	2.4840	3.0720	2.5128	2.5204	3.0707
H10	2.9108	3.0514	2.1832	1.0932	3.4924	3.9253	2.3536	3.1544	2.5120		4.3353	1.7714	1.7669	3.7770	3.8054
H11	4.4693	2.9193	2.1765	3.4862	1.0925	5.1615	5.0342	4.5073	2.4840	4.3353		3.7933	3.7798	1.7742	1.7726
H12	3.8009	3.0400	2.1647	1.0937	2.7833	4.6793	3.4330	4.3139	3.0720	1.7714	3.7933		1.7755	3.1114	2.6056
H13	4.3023	3.8192	2.1589	1.0965	2.7857	5.3554	4.0064	4.3803	2.5128	1.7669	3.7798	1.7755		2.5704	3.1622
H14	5.0402	3.7544	2.1586	2.7680	1.0951	5.9504	5.2754	5.0505	2.5204	3.7770	1.7742	3.1114	2.5704		1.7706
H15	4.6113	2.9466	2.1700	2.8011	1.0944	5.3369	4.8583	4.9791	3.0707	3.8054	1.7726	2.6056	3.1622	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.525	S2	C1	H6	106.315
S2	C1	H7	111.193	S2	C1	H8	110.354
S2	C3	C4	111.844	S2	C3	C5	106.784
S2	C3	H9	105.565	C3	C4	H10	112.089
C3	C4	H12	110.572	C3	C4	H13	109.949
C3	C5	H11	111.446	C3	C5	H14	109.864
C3	C5	H15	110.813	C4	C3	C5	112.420
C4	C3	H9	110.248	C5	C3	H9	109.701
H6	C1	H7	109.233	H6	C1	H8	109.266
H7	C1	H8	110.377	H10	C4	H12	108.194
H10	C4	H13	107.591	H11	C5	H14	108.386
H11	C5	H15	108.295	H12	C4	H13	108.320
H14	C5	H15	107.931

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

using model chemistry: mPW1PW91/6-31G

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	-0.721
2	S	0.206
3	C	-0.394
4	C	-0.464
5	C	-0.477
6	H	0.209
7	H	0.199
8	H	0.196
9	H	0.195
10	H	0.167
11	H	0.185
12	H	0.182
13	H	0.167
14	H	0.169
15	H	0.181

	x	y	z	Total
	-0.404	1.678	1.104	2.049
CHELPG
AIM
ESP

	x	y	z
x	10.900	-0.042	-0.084
y	-0.042	8.349	0.404
z	-0.084	0.404	7.183

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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