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	hartrees
Energy at 0K	-167.124297
Energy at 298.15K	-167.135045
Nuclear repulsion energy	162.576563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3354	3018	23.07
2	A	3345	3010	33.75
3	A	3305	2974	80.59
4	A	3297	2967	36.94
5	A	3284	2955	73.24
6	A	3273	2946	22.72
7	A	3257	2931	5.95
8	A	3237	2913	52.66
9	A	3201	2881	58.95
10	A	3194	2875	41.45
11	A	1655	1489	14.40
12	A	1648	1483	7.28
13	A	1639	1475	6.57
14	A	1638	1474	8.19
15	A	1632	1469	4.83
16	A	1625	1462	11.21
17	A	1577	1419	6.54
18	A	1561	1404	10.42
19	A	1517	1366	2.29
20	A	1483	1334	0.46
21	A	1422	1280	42.32
22	A	1308	1177	18.26
23	A	1242	1117	2.14
24	A	1198	1078	7.42
25	A	1095	985	11.81
26	A	1085	976	4.22
27	A	1062	955	0.21
28	A	1041	937	1.20
29	A	958	862	2.46
30	A	736	662	3.34
31	A	651	586	5.94
32	A	453	408	1.65
33	A	365	329	0.90
34	A	350	315	0.95
35	A	266	240	0.10
36	A	234	210	0.01
37	A	207	186	0.86
38	A	152	136	0.80
39	A	63	57	2.97

Atom	x (Å)	y (Å)	z (Å)
C1	2.362	-0.063	0.154
S2	0.872	-0.908	-0.582
C3	-0.548	-0.025	0.302
C4	-0.699	1.428	-0.161
C5	-1.823	-0.842	0.056
H6	3.229	-0.598	-0.202
H7	2.421	0.966	-0.163
H8	2.327	-0.118	1.232
H9	-0.301	-0.052	1.355
H10	0.201	2.006	0.016
H11	-1.719	-1.855	0.426
H12	-0.923	1.471	-1.220
H13	-1.511	1.907	0.380
H14	-2.662	-0.377	0.564
H15	-2.054	-0.890	-1.002

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8644	2.9135	3.4192	4.2576	1.0792	1.0786	1.0800	2.9212	2.9954	4.4650	3.8772	4.3505	5.0499	4.6396
S2	1.8644		1.8906	2.8463	2.7700	2.4071	2.4665	2.4562	2.4209	3.0494	2.9370	3.0471	3.8106	3.7524	2.9563
C3	2.9135	1.8906		1.5332	1.5340	3.8524	3.1636	3.0227	1.0818	2.1837	2.1755	2.1669	2.1601	2.1590	2.1719
C4	3.4192	2.8463	1.5332		2.5431	4.4194	3.1532	3.6723	2.1554	1.0834	3.4877	1.0835	1.0863	2.7636	2.8147
C5	4.2576	2.7700	1.5340	2.5431		5.0637	4.6176	4.3731	2.1506	3.4941	1.0826	2.7911	2.7854	1.0853	1.0844
H6	1.0792	2.4071	3.8524	4.4194	5.0637		1.7608	1.7615	3.8965	3.9998	5.1430	4.7487	5.3918	5.9439	5.3511
H7	1.0786	2.4665	3.1636	3.1532	4.6176	1.7608		1.7699	3.2784	2.4581	5.0435	3.5425	4.0783	5.3065	4.9166
H8	1.0800	2.4562	3.0227	3.6723	4.3731	1.7615	1.7699		2.6316	3.2422	4.4757	4.3703	4.4216	5.0396	4.9782
H9	2.9212	2.4209	1.0818	2.1554	2.1506	3.8965	3.2784	2.6316		2.5055	2.4743	3.0552	2.4995	2.5105	3.0544
H10	2.9954	3.0494	2.1837	1.0834	3.4941	3.9998	2.4581	3.2422	2.5055		4.3310	1.7543	1.7521	3.7643	3.8094
H11	4.4650	2.9370	2.1755	3.4877	1.0826	5.1430	5.0435	4.4757	2.4743	4.3310		3.7951	3.7672	1.7583	1.7553
H12	3.8772	3.0471	2.1669	1.0835	2.7911	4.7487	3.5425	4.3703	3.0552	1.7543	3.7951		1.7593	3.1015	2.6275
H13	4.3505	3.8106	2.1601	1.0863	2.7854	5.3918	4.0783	4.4216	2.4995	1.7521	3.7672	1.7593		2.5637	3.1666
H14	5.0499	3.7524	2.1590	2.7636	1.0853	5.9439	5.3065	5.0396	2.5105	3.7643	1.7583	3.1015	2.5637		1.7558
H15	4.6396	2.9563	2.1719	2.8147	1.0844	5.3511	4.9166	4.9782	3.0544	3.8094	1.7553	2.6275	3.1666	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.770	S2	C1	H6	106.654
S2	C1	H7	111.042	S2	C1	H8	110.199
S2	C3	C4	112.048	S2	C3	C5	107.513
S2	C3	H9	105.832	C3	C4	H10	111.996
C3	C4	H12	110.632	C3	C4	H13	109.926
C3	C5	H11	111.325	C3	C5	H14	109.843
C3	C5	H15	110.927	C4	C3	C5	112.021
C4	C3	H9	109.819	C5	C3	H9	109.384
H6	C1	H7	109.384	H6	C1	H8	109.336
H7	C1	H8	110.149	H10	C4	H12	108.112
H10	C4	H13	107.713	H11	C5	H14	108.399
H11	C5	H15	108.200	H12	C4	H13	108.341
H14	C5	H15	108.045

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

using model chemistry: HF/LANL2DZ

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	-0.725
2	S	0.110
3	C	-0.298
4	C	-0.503
5	C	-0.529
6	H	0.222
7	H	0.216
8	H	0.213
9	H	0.206
10	H	0.179
11	H	0.198
12	H	0.186
13	H	0.170
14	H	0.171
15	H	0.183

	x	y	z	Total
	-0.198	1.638	1.502	2.232
CHELPG
AIM
ESP

	x	y	z
x	10.840	-0.208	-0.226
y	-0.208	7.589	0.824
z	-0.226	0.824	6.834

<r²>	173.665
(<r²>)^1/2	13.178

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

using model chemistry: HF/LANL2DZ

States and conformations

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