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	hartrees
Energy at 0K	-554.890632
Energy at 298.15K	-554.901533
Nuclear repulsion energy	241.856576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	2962	14.83
2	A	3250	2953	16.03
3	A	3234	2939	47.59
4	A	3231	2935	26.28
5	A	3217	2923	67.55
6	A	3208	2915	4.95
7	A	3175	2885	32.14
8	A	3169	2879	10.12
9	A	3159	2870	41.29
10	A	3152	2864	25.63
11	A	1626	1477	7.63
12	A	1617	1470	4.85
13	A	1609	1462	8.01
14	A	1606	1459	2.34
15	A	1602	1455	3.19
16	A	1589	1444	7.72
17	A	1545	1404	3.06
18	A	1528	1389	3.87
19	A	1483	1348	3.20
20	A	1461	1327	1.22
21	A	1398	1270	33.13
22	A	1282	1165	9.58
23	A	1213	1102	0.99
24	A	1167	1060	2.51
25	A	1058	962	4.95
26	A	1049	953	1.59
27	A	1034	939	0.16
28	A	1006	914	0.75
29	A	948	862	1.16
30	A	786	714	1.64
31	A	691	628	2.59
32	A	454	412	0.93
33	A	372	338	0.54
34	A	355	323	0.39
35	A	271	246	0.06
36	A	241	219	0.03
37	A	220	200	0.44
38	A	181	164	0.46
39	A	70	64	2.09

Atom	x (Å)	y (Å)	z (Å)
C1	2.095	0.356	0.298
S2	0.765	-0.686	-0.325
C3	-0.717	0.119	0.363
C4	-0.992	1.487	-0.253
C5	-1.895	-0.831	0.161
H6	3.022	-0.126	0.020
H7	2.076	1.343	-0.140
H8	2.055	0.432	1.376
H9	-0.543	0.234	1.427
H10	-0.166	2.171	-0.104
H11	-1.722	-1.782	0.648
H12	-1.169	1.400	-1.318
H13	-1.871	1.930	0.205
H14	-2.797	-0.395	0.575
H15	-2.067	-1.017	-0.893

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8018	2.8232	3.3338	4.1653	1.0808	1.0799	1.0816	2.8724	2.9277	4.3890	3.7893	4.2686	4.9576	4.5422
S2	1.8018		1.8212	2.7954	2.7072	2.3514	2.4238	2.4101	2.3720	3.0134	2.8859	3.0129	3.7516	3.6851	2.9070
C3	2.8232	1.8212		1.5252	1.5265	3.7627	3.0910	2.9677	1.0842	2.1754	2.1687	2.1610	2.1536	2.1531	2.1657
C4	3.3338	2.7954	1.5252		2.5220	4.3345	3.0736	3.6123	2.1427	1.0822	3.4684	1.0834	1.0857	2.7360	2.7994
C5	4.1653	2.7072	1.5265	2.5220		4.9691	4.5373	4.3208	2.1363	3.4742	1.0822	2.7731	2.7617	1.0842	1.0844
H6	1.0808	2.3514	3.7627	4.3345	4.9691		1.7546	1.7566	3.8495	3.9316	5.0634	4.6567	5.3109	5.8517	5.2467
H7	1.0799	2.4238	3.0910	3.0736	4.5373	1.7546		1.7688	3.2472	2.3909	4.9810	3.4533	4.0057	5.2232	4.8277
H8	1.0816	2.4101	2.9677	3.6123	4.3208	1.7566	1.7688		2.6058	3.1858	4.4373	4.3115	4.3624	4.9866	4.9233
H9	2.8724	2.3720	1.0842	2.1427	2.1363	3.8495	3.2472	2.6058		2.4971	2.4616	3.0468	2.4765	2.4905	3.0447
H10	2.9277	3.0134	2.1754	1.0822	3.4742	3.9316	2.3909	3.1858	2.4971		4.3138	1.7534	1.7491	3.7370	3.7945
H11	4.3890	2.8859	2.1687	3.4684	1.0822	5.0634	4.9810	4.4373	2.4616	4.3138		3.7806	3.7414	1.7565	1.7552
H12	3.7893	3.0129	2.1610	1.0834	2.7731	4.6567	3.4533	4.3115	3.0468	1.7534	3.7806		1.7585	3.0746	2.6127
H13	4.2686	3.7516	2.1536	1.0857	2.7617	5.3109	4.0057	4.3624	2.4765	1.7491	3.7414	1.7585		2.5300	3.1510
H14	4.9576	3.6851	2.1531	2.7360	1.0842	5.8517	5.2232	4.9866	2.4905	3.7370	1.7565	3.0746	2.5300		1.7534
H15	4.5422	2.9070	2.1657	2.7994	1.0844	5.2467	4.8277	4.9233	3.0447	3.7945	1.7552	2.6127	3.1510	1.7534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	102.385	S2	C1	H6	106.632
S2	C1	H7	112.066	S2	C1	H8	110.935
S2	C3	C4	113.008	S2	C3	C5	107.613
S2	C3	H9	106.691	C3	C4	H10	111.961
C3	C4	H12	110.725	C3	C4	H13	110.003
C3	C5	H11	111.336	C3	C5	H14	109.963
C3	C5	H15	110.963	C4	C3	C5	111.465
C4	C3	H9	109.228	C5	C3	H9	108.643
H6	C1	H7	108.588	H6	C1	H8	108.650
H7	C1	H8	109.837	H10	C4	H12	108.118
H10	C4	H13	107.574	H11	C5	H14	108.349
H11	C5	H15	108.216	H12	C4	H13	108.331
H14	C5	H15	107.904

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.336
2	S	-0.295
3	C	-0.013
4	C	-0.336
5	C	-0.381
6	H	0.139
7	H	0.141
8	H	0.145
9	H	0.122
10	H	0.115
11	H	0.140
12	H	0.142
13	H	0.133
14	H	0.131
15	H	0.152

	x	y	z	Total
	-0.292	1.432	1.053	1.801
CHELPG
AIM
ESP

	x	y	z
x	11.940	0.082	0.023
y	0.082	9.878	0.164
z	0.023	0.164	8.745

<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/6-311+G(3df,2p)

States and conformations

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