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	hartrees
Energy at 0K	-550.173567
Energy at 298.15K	-550.183762
Nuclear repulsion energy	229.208546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3373	3120	5.67
2	A	3371	3119	5.91
3	A	3370	3118	2.60
4	A	3369	3117	1.59
5	A	3292	3046	13.26
6	A	3248	3005	4.19
7	A	3207	2967	4.25
8	A	3206	2966	4.41
9	A	3186	2948	8.91
10	A	2838	2626	35.43
11	A	1651	1528	1.80
12	A	1647	1524	4.54
13	A	1645	1522	1.19
14	A	1638	1516	1.33
15	A	1631	1509	2.39
16	A	1536	1421	0.70
17	A	1518	1404	0.95
18	A	1450	1341	4.50
19	A	1440	1332	2.58
20	A	1359	1257	24.14
21	A	1303	1205	2.68
22	A	1247	1154	9.41
23	A	1199	1109	6.37
24	A	1139	1054	1.86
25	A	1039	961	1.57
26	A	1016	940	0.08
27	A	991	917	1.85
28	A	981	907	2.57
29	A	924	855	1.38
30	A	855	791	0.37
31	A	789	730	1.23
32	A	427	395	0.50
33	A	392	362	0.26
34	A	331	306	0.01
35	A	231	214	0.19
36	A	208	193	0.25
37	A	192	178	1.10
38	A	151	140	7.25
39	A	91	84	2.32

Atom	x (Å)	y (Å)	z (Å)
C1	1.011	1.490	0.180
H2	0.066	2.040	-0.006
H3	1.218	1.510	1.269
H4	1.835	2.015	-0.343
S5	-1.942	0.058	-0.142
H6	-2.692	-0.818	0.609
C7	2.226	-0.788	-0.061
H8	2.155	-1.821	-0.456
H9	3.082	-0.284	-0.553
H10	2.433	-0.843	1.027
C11	-0.333	-0.742	0.332
H12	-0.320	-1.807	0.002
H13	-0.203	-0.737	1.439
C14	0.892	0.005	-0.332
H15	0.724	0.031	-1.435

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1088	1.1086	1.1085	3.2974	4.3844	2.5924	3.5600	2.8231	2.8602	2.6099	3.5594	2.8314	1.5747	2.1952
H2	1.1088		1.7978	1.8008	2.8247	4.0194	3.5582	4.4124	3.8457	3.8701	2.8309	3.8657	3.1418	2.2194	2.5516
H3	1.1086	1.7978		1.7985	3.7527	4.5984	2.8396	3.8665	3.1639	2.6591	2.8907	3.8692	2.6641	2.2214	3.1214
H4	1.1085	1.8008	1.7985		4.2587	5.4248	2.8436	3.8507	2.6230	3.2251	3.5720	4.4009	3.8602	2.2198	2.5225
S5	3.2974	2.8247	3.7527	4.2587		1.3760	4.2536	4.5180	5.0523	4.6172	1.8584	2.4754	2.4808	2.8406	2.9635
H6	4.3844	4.0194	4.5984	5.4248	1.3760		4.9635	5.0627	5.9140	5.1423	2.3764	2.6401	2.6253	3.7958	4.0705
C7	2.5924	3.5582	2.8396	2.8436	4.2536	4.9635		1.1088	1.1087	1.1088	2.5894	2.7432	2.8546	1.5758	2.1941
H8	3.5600	4.4124	3.8665	3.8507	4.5180	5.0627	1.1088		1.7981	1.7987	2.8238	2.5171	3.2129	2.2241	2.5364
H9	2.8231	3.8457	3.1639	2.6230	5.0523	5.9140	1.1087	1.7981		1.7975	3.5575	3.7687	3.8680	2.2202	2.5369
H10	2.8602	3.8701	2.6591	3.2251	4.6172	5.1423	1.1088	1.7987	1.7975		2.8539	3.0919	2.6697	2.2236	3.1219
C11	2.6099	2.8309	2.8907	3.5720	1.8584	2.3764	2.5894	2.8238	3.5575	2.8539		1.1143	1.1142	1.5815	2.1996
H12	3.5594	3.8657	3.8692	4.4009	2.4754	2.6401	2.7432	2.5171	3.7687	3.0919	1.1143		1.7946	2.2056	2.5558
H13	2.8314	3.1418	2.6641	3.8602	2.4808	2.6253	2.8546	3.2129	3.8680	2.6697	1.1142	1.7946		2.2105	3.1156
C14	1.5747	2.2194	2.2214	2.2198	2.8406	3.7958	1.5758	2.2241	2.2202	2.2236	1.5815	2.2056	2.2105		1.1155
H15	2.1952	2.5516	3.1214	2.5225	2.9635	4.0705	2.1941	2.5364	2.5369	3.1219	2.1996	2.5558	3.1156	1.1155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.743	C1	C14	C11	111.567
C1	C14	H15	108.162	H2	C1	H3	108.343
H2	C1	H4	108.623	H2	C1	C14	110.394
H3	C1	H4	108.422	H3	C1	C14	110.553
H4	C1	C14	110.438	S5	C11	H12	110.233
S5	C11	H13	110.635	S5	C11	C14	111.083
H6	S5	C11	93.367	C7	C14	C11	110.194
C7	C14	H15	108.005	H8	C7	H9	108.359
H8	C7	H10	108.407	H8	C7	C14	110.678
H9	C7	H10	108.306	H9	C7	C14	110.375
H10	C7	C14	110.636	C11	C14	H15	108.042
H12	C11	H13	107.280	H12	C11	C14	108.563
H13	C11	C14	108.941

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)

using model chemistry: BLYP/STO-3G

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	-0.215
2	H	0.073
3	H	0.068
4	H	0.069
5	S	0.090
6	H	-0.029
7	C	-0.212
8	H	0.069
9	H	0.071
10	H	0.069
11	C	-0.207
12	H	0.066
13	H	0.066
14	C	-0.044
15	H	0.066

	x	y	z	Total
	0.310	-0.621	0.443	0.823
CHELPG
AIM
ESP

	x	y	z
x	5.811	-0.003	-0.184
y	-0.003	4.155	-0.411
z	-0.184	-0.411	3.572

<r²>	206.770
(<r²>)^1/2	14.379

All results from a given calculation for CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)