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	hartrees
Energy at 0K	-556.741726
Energy at 298.15K	-556.752329
HF Energy	-556.741726
Nuclear repulsion energy	233.689372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	2996	26.86
2	A	3096	2995	21.31
3	A	3087	2986	38.55
4	A	3081	2981	36.23
5	A	3075	2975	7.85
6	A	3043	2945	27.76
7	A	3023	2924	22.29
8	A	3018	2919	23.32
9	A	3006	2908	3.58
10	A	2676	2589	3.47
11	A	1510	1460	12.23
12	A	1505	1456	5.63
13	A	1496	1447	3.65
14	A	1489	1441	0.76
15	A	1480	1432	3.29
16	A	1424	1378	7.10
17	A	1404	1358	6.17
18	A	1374	1329	2.43
19	A	1358	1314	0.71
20	A	1278	1236	21.11
21	A	1240	1200	3.03
22	A	1194	1155	5.75
23	A	1141	1104	2.83
24	A	1083	1048	2.68
25	A	970	938	0.92
26	A	968	937	0.52
27	A	936	905	1.50
28	A	898	869	1.41
29	A	877	849	1.88
30	A	790	764	2.93
31	A	717	694	2.47
32	A	425	411	0.12
33	A	390	378	0.97
34	A	334	323	0.12
35	A	247	239	0.12
36	A	220	213	0.09
37	A	204	198	1.50
38	A	151	147	7.62
39	A	74	72	8.32

Atom	x (Å)	y (Å)	z (Å)
C1	1.015	1.452	0.166
H2	0.123	2.042	-0.042
H3	1.190	1.481	1.244
H4	1.860	1.940	-0.322
S5	-1.910	0.064	-0.130
H6	-2.706	-0.842	0.463
C7	2.161	-0.786	-0.065
H8	2.087	-1.804	-0.450
H9	3.012	-0.306	-0.550
H10	2.379	-0.845	1.004
C11	-0.308	-0.717	0.336
H12	-0.328	-1.756	0.012
H13	-0.202	-0.692	1.421
C14	0.874	0.007	-0.320
H15	0.694	0.023	-1.398

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0896	1.0925	1.0908	3.2513	4.3821	2.5253	3.4836	2.7550	2.8000	2.5464	3.4816	2.7671	1.5316	2.1431
H2	1.0896		1.7628	1.7627	2.8375	4.0715	3.4861	4.3381	3.7571	3.8104	2.8174	3.8248	3.1181	2.1869	2.4978
H3	1.0925	1.7628		1.7644	3.6748	4.6030	2.7927	3.8042	3.1197	2.6239	2.8107	3.7817	2.5874	2.1725	3.0585
H4	1.0908	1.7627	1.7644		4.2152	5.4044	2.7543	3.7530	2.5337	3.1278	3.4914	4.3079	3.7709	2.1701	2.4881
S5	3.2513	2.8375	3.6748	4.2152		1.3444	4.1592	4.4237	4.9533	4.5280	1.8414	2.4149	2.4272	2.7903	2.8961
H6	4.3821	4.0715	4.6030	5.4044	1.3444		4.8963	4.9738	5.8320	5.1136	2.4047	2.5868	2.6848	3.7615	3.9716
C7	2.5253	3.4861	2.7927	2.7543	4.1592	4.8963		1.0911	1.0907	1.0924	2.5027	2.6729	2.7933	1.5334	2.1416
H8	3.4836	4.3381	3.8042	3.7530	4.4237	4.9738	1.0911		1.7637	1.7657	2.7458	2.4602	3.1589	2.1841	2.4865
H9	2.7550	3.7571	3.1197	2.5337	4.9533	5.8320	1.0907	1.7637		1.7625	3.4607	3.6848	3.7901	2.1733	2.4905
H10	2.8000	3.8104	2.6239	3.1278	4.5280	5.1136	1.0924	1.7657	1.7625		2.7717	3.0233	2.6190	2.1778	3.0601
C11	2.5464	2.8174	2.8107	3.4914	1.8414	2.4047	2.5027	2.7458	3.4607	2.7717		1.0886	1.0903	1.5327	2.1349
H12	3.4816	3.8248	3.7817	4.3079	2.4149	2.5868	2.6729	2.4602	3.6848	3.0233	1.0886		1.7690	2.1591	2.4901
H13	2.7671	3.1181	2.5874	3.7709	2.4272	2.6848	2.7933	3.1589	3.7901	2.6190	1.0903	1.7690		2.1622	3.0433
C14	1.5316	2.1869	2.1725	2.1701	2.7903	3.7615	1.5334	2.1841	2.1733	2.1778	1.5327	2.1591	2.1622		1.0938
H15	2.1431	2.4978	3.0585	2.4881	2.8961	3.9716	2.1416	2.4865	2.4905	3.0601	2.1349	2.4901	3.0433	1.0938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.961	C1	C14	C11	112.402
C1	C14	H15	108.274	H2	C1	H3	107.771
H2	C1	H4	107.884	H2	C1	C14	111.980
H3	C1	H4	107.828	H3	C1	C14	110.656
H4	C1	C14	110.566	S5	C11	H12	108.261
S5	C11	H13	109.071	S5	C11	C14	111.253
H6	S5	C11	96.779	C7	C14	C11	109.422
C7	C14	H15	108.046	H8	C7	H9	107.878
H8	C7	H10	107.939	H8	C7	C14	111.544
H9	C7	H10	107.670	H9	C7	C14	110.698
H10	C7	C14	110.958	C11	C14	H15	107.577
H12	C11	H13	108.559	H12	C11	C14	109.749
H13	C11	C14	109.889

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.883
2	H	0.203
3	H	0.178
4	H	0.169
5	S	-0.268
6	H	0.007
7	C	-0.911
8	H	0.158
9	H	0.162
10	H	0.182
11	C	-0.453
12	H	0.202
13	H	0.186
14	C	0.805
15	H	0.262

	x	y	z	Total
	1.149	-1.000	0.523	1.610
CHELPG
AIM
ESP

	x	y	z
x	13.103	-0.165	0.058
y	-0.165	10.568	-0.008
z	0.058	-0.008	9.603

<r²>	203.127
(<r²>)^1/2	14.252

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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