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	hartrees
Energy at 0K	-556.474968
Energy at 298.15K	-556.485401
Nuclear repulsion energy	236.969537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3063	6.35
2	A	3184	3050	15.25
3	A	3157	3023	27.37
4	A	3151	3018	22.59
5	A	3135	3003	33.83
6	A	3127	2994	15.96
7	A	3080	2950	20.75
8	A	3076	2946	18.72
9	A	3054	2925	29.18
10	A	3046	2917	26.96
11	A	1548	1483	11.56
12	A	1540	1475	8.08
13	A	1530	1465	3.54
14	A	1528	1464	13.52
15	A	1520	1456	7.37
16	A	1511	1448	14.70
17	A	1463	1401	8.62
18	A	1446	1385	14.96
19	A	1396	1337	1.83
20	A	1379	1320	1.34
21	A	1301	1246	35.39
22	A	1214	1163	18.36
23	A	1167	1118	1.36
24	A	1106	1059	6.73
25	A	1005	963	13.22
26	A	993	951	5.85
27	A	990	949	2.10
28	A	967	926	2.23
29	A	909	870	1.42
30	A	692	663	1.58
31	A	607	581	4.20
32	A	426	408	1.51
33	A	339	324	1.18
34	A	325	312	0.90
35	A	249	239	0.08
36	A	224	215	0.00
37	A	194	186	0.67
38	A	139	133	0.57
39	A	62	59	2.22

Atom	x (Å)	y (Å)	z (Å)
C1	2.138	0.395	0.313
S2	0.784	-0.730	-0.330
C3	-0.760	0.139	0.375
C4	-0.997	1.496	-0.280
C5	-1.934	-0.819	0.176
H6	3.083	-0.078	0.040
H7	2.083	1.383	-0.150
H8	2.078	0.480	1.400
H9	-0.562	0.263	1.447
H10	-0.151	2.176	-0.135
H11	-1.758	-1.777	0.675
H12	-1.164	1.382	-1.356
H13	-1.884	1.973	0.158
H14	-2.849	-0.377	0.589
H15	-2.104	-1.012	-0.889

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8743	2.9102	3.3749	4.2511	1.0915	1.0916	1.0926	2.9317	2.9341	4.4748	3.8285	4.3234	5.0542	4.6280
S2	1.8743		1.9067	2.8511	2.7659	2.4181	2.4867	2.4765	2.4405	3.0585	2.9267	3.0503	3.8295	3.7641	2.9548
C3	2.9102	1.9067		1.5254	1.5274	3.8637	3.1477	3.0367	1.0973	2.1866	2.1800	2.1688	2.1627	2.1623	2.1742
C4	3.3749	2.8511	1.5254		2.5383	4.3846	3.0851	3.6478	2.1655	1.0948	3.4927	1.0953	1.0983	2.7737	2.8085
C5	4.2511	2.7659	1.5274	2.5383		5.0729	4.5922	4.3905	2.1601	3.4989	1.0942	2.7897	2.7927	1.0969	1.0961
H6	1.0915	2.4181	3.8637	4.3846	5.0729		1.7800	1.7814	3.9221	3.9455	5.1691	4.7023	5.3753	5.9649	5.3514
H7	1.0916	2.4867	3.1477	3.0851	4.5922	1.7800		1.7937	3.2866	2.3708	5.0411	3.4637	4.0229	5.2888	4.8799
H8	1.0926	2.4765	3.0367	3.6478	4.3905	1.7814	1.7937		2.6491	3.1935	4.5086	4.3491	4.4123	5.0662	4.9953
H9	2.9317	2.4405	1.0973	2.1655	2.1601	3.9221	3.2866	2.6491		2.5160	2.4868	3.0772	2.5168	2.5251	3.0757
H10	2.9341	3.0585	2.1866	1.0948	3.4989	3.9455	2.3708	3.1935	2.5160		4.3425	1.7738	1.7694	3.7844	3.8137
H11	4.4748	2.9267	2.1800	3.4927	1.0942	5.1691	5.0411	4.5086	2.4868	4.3425		3.8016	3.7875	1.7767	1.7751
H12	3.8285	3.0503	2.1688	1.0953	2.7897	4.7023	3.4637	4.3491	3.0772	1.7738	3.8016		1.7780	3.1173	2.6139
H13	4.3234	3.8295	2.1627	1.0983	2.7927	5.3753	4.0229	4.4123	2.5168	1.7694	3.7875	1.7780		2.5773	3.1716
H14	5.0542	3.7641	2.1623	2.7737	1.0969	5.9649	5.2888	5.0662	2.5251	3.7844	1.7767	3.1173	2.5773		1.7730
H15	4.6280	2.9548	2.1742	2.8085	1.0961	5.3514	4.8799	4.9953	3.0757	3.8137	1.7751	2.6139	3.1716	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.648	S2	C1	H6	106.222
S2	C1	H7	111.190	S2	C1	H8	110.374
S2	C3	C4	111.870	S2	C3	C5	106.779
S2	C3	H9	105.472	C3	C4	H10	112.086
C3	C4	H12	110.627	C3	C4	H13	109.965
C3	C5	H11	111.446	C3	C5	H14	109.877
C3	C5	H15	110.864	C4	C3	C5	112.500
C4	C3	H9	110.249	C5	C3	H9	109.678
H6	C1	H7	109.249	H6	C1	H8	109.291
H7	C1	H8	110.407	H10	C4	H12	108.172
H10	C4	H13	107.569	H11	C5	H14	108.364
H11	C5	H15	108.283	H12	C4	H13	108.294
H14	C5	H15	107.898

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

using model chemistry: B3PW91/6-31G

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	-0.707
2	S	0.197
3	C	-0.378
4	C	-0.454
5	C	-0.467
6	H	0.205
7	H	0.196
8	H	0.192
9	H	0.190
10	H	0.163
11	H	0.181
12	H	0.178
13	H	0.163
14	H	0.165
15	H	0.177

	x	y	z	Total
	-0.408	1.659	1.114	2.039
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	188.598
(<r²>)^1/2	13.733

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

using model chemistry: B3PW91/6-31G

States and conformations

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