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	hartrees
Energy at 0K	-554.869770
Energy at 298.15K	-554.880672
Nuclear repulsion energy	241.159400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	2973	16.68
2	A	3263	2965	20.87
3	A	3244	2948	55.89
4	A	3240	2944	29.16
5	A	3227	2932	74.30
6	A	3218	2924	5.96
7	A	3185	2893	10.58
8	A	3184	2892	34.62
9	A	3166	2876	42.37
10	A	3159	2870	26.00
11	A	1626	1477	7.50
12	A	1617	1469	4.20
13	A	1608	1461	8.16
14	A	1606	1459	2.11
15	A	1601	1454	3.15
16	A	1589	1444	8.52
17	A	1544	1403	2.98
18	A	1530	1390	3.67
19	A	1489	1353	5.25
20	A	1461	1328	0.84
21	A	1404	1275	39.55
22	A	1282	1165	10.73
23	A	1217	1105	1.81
24	A	1171	1064	3.08
25	A	1066	968	7.28
26	A	1056	960	3.68
27	A	1035	940	0.18
28	A	1009	916	0.71
29	A	951	864	1.53
30	A	785	713	2.36
31	A	690	627	3.60
32	A	455	413	1.18
33	A	372	338	0.41
34	A	356	323	0.49
35	A	273	248	0.02
36	A	242	220	0.02
37	A	220	200	0.46
38	A	178	162	0.52
39	A	68	61	2.31

Atom	x (Å)	y (Å)	z (Å)
C1	2.100	0.359	0.308
S2	0.769	-0.686	-0.333
C3	-0.720	0.120	0.362
C4	-0.998	1.488	-0.257
C5	-1.899	-0.834	0.169
H6	3.031	-0.123	0.035
H7	2.083	1.349	-0.128
H8	2.050	0.429	1.387
H9	-0.540	0.237	1.426
H10	-0.171	2.174	-0.112
H11	-1.721	-1.785	0.658
H12	-1.179	1.397	-1.323
H13	-1.878	1.931	0.203
H14	-2.800	-0.397	0.588
H15	-2.078	-1.022	-0.886

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8098	2.8311	3.3457	4.1753	1.0825	1.0818	1.0833	2.8699	2.9380	4.3954	3.8064	4.2793	4.9665	4.5594
S2	1.8098		1.8305	2.8027	2.7185	2.3597	2.4313	2.4177	2.3792	3.0191	2.8965	3.0187	3.7614	3.6978	2.9193
C3	2.8311	1.8305		1.5270	1.5281	3.7728	3.1001	2.9697	1.0855	2.1787	2.1715	2.1636	2.1562	2.1553	2.1690
C4	3.3457	2.8027	1.5270		2.5261	4.3486	3.0873	3.6212	2.1464	1.0843	3.4739	1.0853	1.0876	2.7409	2.8038
C5	4.1753	2.7185	1.5281	2.5261		4.9821	4.5506	4.3208	2.1385	3.4798	1.0841	2.7784	2.7657	1.0863	1.0863
H6	1.0825	2.3597	3.7728	4.3486	4.9821		1.7578	1.7596	3.8488	3.9434	5.0723	4.6768	5.3240	5.8637	5.2682
H7	1.0818	2.4313	3.1001	3.0873	4.5506	1.7578		1.7729	3.2454	2.4010	4.9910	3.4744	4.0177	5.2355	4.8489
H8	1.0833	2.4177	2.9697	3.6212	4.3208	1.7596	1.7729		2.5969	3.1979	4.4328	4.3250	4.3689	4.9844	4.9306
H9	2.8699	2.3792	1.0855	2.1464	2.1385	3.8488	3.2454	2.5969		2.5010	2.4638	3.0515	2.4817	2.4928	3.0489
H10	2.9380	3.0191	2.1787	1.0843	3.4798	3.9434	2.4010	3.1979	2.5010		4.3204	1.7566	1.7524	3.7431	3.8013
H11	4.3954	2.8965	2.1715	3.4739	1.0841	5.0723	4.9910	4.4328	2.4638	4.3204		3.7871	3.7473	1.7596	1.7588
H12	3.8064	3.0187	2.1636	1.0853	2.7784	4.6768	3.4744	4.3250	3.0515	1.7566	3.7871		1.7620	3.0821	2.6176
H13	4.2793	3.7614	2.1562	1.0876	2.7657	5.3240	4.0177	4.3689	2.4817	1.7524	3.7473	1.7620		2.5338	3.1546
H14	4.9665	3.6978	2.1553	2.7409	1.0863	5.8637	5.2355	4.9844	2.4928	3.7431	1.7596	3.0821	2.5338		1.7567
H15	4.5594	2.9193	2.1690	2.8038	1.0863	5.2682	4.8489	4.9306	3.0489	3.8013	1.7588	2.6176	3.1546	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	102.102	S2	C1	H6	106.628
S2	C1	H7	111.985	S2	C1	H8	110.867
S2	C3	C4	112.868	S2	C3	C5	107.739
S2	C3	H9	106.545	C3	C4	H10	111.973
C3	C4	H12	110.700	C3	C4	H13	109.975
C3	C5	H11	111.325	C3	C5	H14	109.902
C3	C5	H15	110.993	C4	C3	C5	111.545
C4	C3	H9	109.319	C5	C3	H9	108.624
H6	C1	H7	108.616	H6	C1	H8	108.670
H7	C1	H8	109.944	H10	C4	H12	108.119
H10	C4	H13	107.580	H11	C5	H14	108.337
H11	C5	H15	108.257	H12	C4	H13	108.369
H14	C5	H15	107.919

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

using model chemistry: HF/6-311G**

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	-0.387
2	S	0.047
3	C	-0.344
4	C	-0.185
5	C	-0.227
6	H	0.128
7	H	0.123
8	H	0.117
9	H	0.128
10	H	0.093
11	H	0.114
12	H	0.107
13	H	0.089
14	H	0.095
15	H	0.104

	x	y	z	Total
	-0.316	1.495	1.101	1.883
CHELPG
AIM
ESP

	x	y	z
x	11.076	0.021	-0.074
y	0.021	8.870	0.447
z	-0.074	0.447	7.593

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311G**

States and conformations

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