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	hartrees
Energy at 0K	-517.040735
Energy at 298.15K	-517.049164
HF Energy	-517.040735
Nuclear repulsion energy	169.247023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	3022	17.97
2	A'	3028	2992	50.66
3	A'	2971	2935	8.42
4	A'	2961	2925	31.32
5	A'	2608	2576	4.31
6	A'	1451	1433	5.86
7	A'	1443	1426	13.50
8	A'	1365	1348	3.88
9	A'	1250	1235	12.15
10	A'	1150	1136	4.59
11	A'	1071	1058	19.73
12	A'	875	865	2.07
13	A'	838	828	6.11
14	A'	596	589	4.12
15	A'	395	390	0.22
16	A'	323	319	0.16
17	A'	255	252	0.03
18	A"	3057	3020	14.06
19	A"	3021	2985	0.03
20	A"	2957	2921	17.31
21	A"	1432	1415	3.64
22	A"	1429	1412	0.52
23	A"	1346	1330	9.25
24	A"	1284	1268	1.20
25	A"	1106	1093	1.53
26	A"	925	913	0.29
27	A"	902	891	1.18
28	A"	317	313	2.92
29	A"	235	232	0.11
30	A"	216	213	11.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.409	0.387	0.000
S2	0.054	-1.397	0.000
H3	-1.510	0.337	0.000
H4	1.393	-1.196	0.000
C5	0.054	1.098	1.272
C6	0.054	1.098	-1.272
H7	1.152	1.128	1.318
H8	1.152	1.128	-1.318
H9	-0.311	2.137	1.286
H10	-0.310	0.588	2.172
H11	-0.311	2.137	-1.286
H12	-0.310	0.588	-2.172

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8425	1.1014	2.3989	1.5291	1.5291	2.1739	2.1739	2.1742	2.1836	2.1742	2.1836
S2	1.8425		2.3348	1.3544	2.8001	2.8001	3.0527	3.0527	3.7780	2.9644	3.7780	2.9644
H3	1.1014	2.3348		3.2831	2.1542	2.1542	3.0738	3.0738	2.5156	2.4940	2.5156	2.4940
H4	2.3989	1.3544	3.2831		2.9453	2.9453	2.6829	2.6829	3.9584	3.2864	3.9584	3.2864
C5	1.5291	2.8001	2.1542	2.9453		2.5435	1.0998	2.8133	1.1013	1.0968	2.7848	3.5003
C6	1.5291	2.8001	2.1542	2.9453	2.5435		2.8133	1.0998	2.7848	3.5003	1.1013	1.0968
H7	2.1739	3.0527	3.0738	2.6829	1.0998	2.8133		2.6363	1.7777	1.7773	3.1530	3.8224
H8	2.1739	3.0527	3.0738	2.6829	2.8133	1.0998	2.6363		3.1530	3.8224	1.7777	1.7773
H9	2.1742	3.7780	2.5156	3.9584	1.1013	2.7848	1.7777	3.1530		1.7845	2.5722	3.7892
H10	2.1836	2.9644	2.4940	3.2864	1.0968	3.5003	1.7773	3.8224	1.7845		3.7892	4.3440
H11	2.1742	3.7780	2.5156	3.9584	2.7848	1.1013	3.1530	1.7777	2.5722	3.7892		1.7845
H12	2.1836	2.9644	2.4940	3.2864	3.5003	1.0968	3.8224	1.7773	3.7892	4.3440	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.046	C1	C5	H7	110.513
C1	C5	H9	110.443	C1	C5	H10	111.455
C1	C6	H8	110.513	C1	C6	H11	110.443
C1	C6	H12	111.455	S2	C1	H3	101.999
S2	C1	C5	111.971	S2	C1	C6	111.971
H3	C1	C5	108.871	H3	C1	C6	108.871
C5	C1	C6	112.552	H7	C5	H9	107.739
H7	C5	H10	108.018	H8	C6	H11	107.739
H8	C6	H12	108.018	H9	C5	H10	108.555
H11	C6	H12	108.555

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)

using model chemistry: PBEPBE/Def2TZVPP

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	0.039
2	S	-0.216
3	H	0.078
4	H	0.092
5	C	-0.237
6	C	-0.237
7	H	0.071
8	H	0.071
9	H	0.076
10	H	0.094
11	H	0.076
12	H	0.094

	x	y	z	Total
	0.225	1.615	0.000	1.631
CHELPG
AIM
ESP

	x	y	z
x	7.867	-0.331	0.000
y	-0.331	10.153	0.000
z	0.000	0.000	8.450

<r²>	126.095
(<r²>)^1/2	11.229

All results from a given calculation for CH3CHSHCH3 (2-Propanethiol)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)