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	hartrees
Energy at 0K	-556.564833
Energy at 298.15K	-556.575272
Nuclear repulsion energy	241.788640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3025	6.74
2	A	3170	3010	15.59
3	A	3169	3008	16.03
4	A	3165	3004	25.78
5	A	3155	2995	29.26
6	A	3147	2987	17.59
7	A	3083	2926	17.46
8	A	3078	2922	27.79
9	A	3076	2920	23.48
10	A	3072	2916	22.07
11	A	1535	1457	7.37
12	A	1525	1448	7.78
13	A	1517	1440	7.29
14	A	1513	1436	5.48
15	A	1509	1432	4.39
16	A	1495	1419	10.44
17	A	1440	1367	5.25
18	A	1425	1352	7.95
19	A	1388	1318	2.41
20	A	1362	1293	1.36
21	A	1297	1232	32.04
22	A	1197	1136	10.06
23	A	1159	1100	1.11
24	A	1090	1035	3.97
25	A	992	942	8.17
26	A	985	935	5.02
27	A	971	921	1.52
28	A	940	892	1.62
29	A	912	866	0.98
30	A	752	714	0.90
31	A	652	619	2.12
32	A	416	395	0.99
33	A	342	324	0.77
34	A	320	304	0.46
35	A	252	239	0.02
36	A	225	214	0.03
37	A	185	176	0.49
38	A	142	135	0.46
39	A	72	68	1.89

Atom	x (Å)	y (Å)	z (Å)
C1	2.074	0.368	0.280
S2	0.756	-0.719	-0.306
C3	-0.717	0.126	0.369
C4	-0.949	1.492	-0.258
C5	-1.904	-0.801	0.149
H6	3.019	-0.118	0.034
H7	2.054	1.345	-0.206
H8	2.026	0.497	1.364
H9	-0.551	0.241	1.446
H10	-0.103	2.164	-0.099
H11	-1.751	-1.767	0.634
H12	-1.110	1.397	-1.335
H13	-1.833	1.964	0.182
H14	-2.813	-0.350	0.556
H15	-2.066	-0.976	-0.919

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8064	2.8032	3.2698	4.1482	1.0908	1.0913	1.0924	2.8747	2.8481	4.3951	3.7161	4.2218	4.9471	4.5151
S2	1.8064		1.8277	2.7923	2.6996	2.3657	2.4402	2.4252	2.3871	3.0158	2.8753	3.0032	3.7605	3.6899	2.8992
C3	2.8032	1.8277		1.5202	1.5220	3.7590	3.0814	2.9418	1.0956	2.1794	2.1736	2.1613	2.1580	2.1572	2.1662
C4	3.2698	2.7923	1.5202		2.5167	4.2918	3.0071	3.5315	2.1504	1.0922	3.4726	1.0929	1.0949	2.7440	2.7883
C5	4.1482	2.6996	1.5220	2.5167		4.9710	4.5160	4.3136	2.1446	3.4781	1.0918	2.7677	2.7661	1.0934	1.0936
H6	1.0908	2.3657	3.7590	4.2918	4.9710		1.7688	1.7705	3.8555	3.8697	5.0825	4.6064	5.2820	5.8595	5.2439
H7	1.0913	2.4402	3.0814	3.0071	4.5160	1.7688		1.7844	3.2757	2.3102	4.9869	3.3603	3.9554	5.2096	4.7823
H8	1.0924	2.4252	2.9418	3.5315	4.3136	1.7705	1.7844		2.5908	3.0749	4.4641	4.2346	4.2944	4.9786	4.9120
H9	2.8747	2.3871	1.0956	2.1504	2.1446	3.8555	3.2757	2.5908		2.5069	2.4767	3.0624	2.4915	2.5016	3.0607
H10	2.8481	3.0158	2.1794	1.0922	3.4781	3.8697	2.3102	3.0749	2.5069		4.3255	1.7692	1.7642	3.7543	3.7930
H11	4.3951	2.8753	2.1736	3.4726	1.0918	5.0825	4.9869	4.4641	2.4767	4.3255		3.7810	3.7592	1.7722	1.7706
H12	3.7161	3.0032	2.1613	1.0929	2.7677	4.6064	3.3603	4.2346	3.0624	1.7692	3.7810		1.7735	3.0862	2.5917
H13	4.2218	3.7605	2.1580	1.0949	2.7661	5.2820	3.9554	4.2944	2.4915	1.7642	3.7592	1.7735		2.5406	3.1481
H14	4.9471	3.6899	2.1572	2.7440	1.0934	5.8595	5.2096	4.9786	2.5016	3.7543	1.7722	3.0862	2.5406		1.7675
H15	4.5151	2.8992	2.1662	2.7883	1.0936	5.2439	4.7823	4.9120	3.0607	3.7930	1.7706	2.5917	3.1481	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.950	S2	C1	H6	106.867
S2	C1	H7	112.367	S2	C1	H8	111.167
S2	C3	C4	112.707	S2	C3	C5	107.044
S2	C3	H9	106.797	C3	C4	H10	112.035
C3	C4	H12	110.538	C3	C4	H13	110.154
C3	C5	H11	111.462	C3	C5	H14	110.059
C3	C5	H15	110.763	C4	C3	C5	111.640
C4	C3	H9	109.519	C5	C3	H9	108.948
H6	C1	H7	108.309	H6	C1	H8	108.379
H7	C1	H8	109.601	H10	C4	H12	108.131
H10	C4	H13	107.535	H11	C5	H14	108.384
H11	C5	H15	108.229	H12	C4	H13	108.320
H14	C5	H15	107.833

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

using model chemistry: B1B95/6-31G*

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	-0.648
2	S	0.102
3	C	-0.283
4	C	-0.479
5	C	-0.497
6	H	0.203
7	H	0.194
8	H	0.190
9	H	0.182
10	H	0.166
11	H	0.183
12	H	0.177
13	H	0.164
14	H	0.168
15	H	0.178

	x	y	z	Total
	-0.260	1.409	0.943	1.715
CHELPG
AIM
ESP

	x	y	z
x	10.667	-0.020	-0.063
y	-0.020	8.459	0.282
z	-0.063	0.282	7.331

<r²>	181.479
(<r²>)^1/2	13.471

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

using model chemistry: B1B95/6-31G*

States and conformations

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