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	hartrees
Energy at 0K	-516.958137
Energy at 298.15K	-516.966577
Nuclear repulsion energy	168.454170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3030	18.64
2	A'	3048	2998	55.84
3	A'	2994	2945	6.44
4	A'	2978	2929	32.31
5	A'	2597	2554	21.41
6	A'	1485	1461	6.55
7	A'	1479	1455	11.53
8	A'	1395	1372	3.69
9	A'	1272	1251	14.59
10	A'	1165	1146	3.35
11	A'	1089	1071	28.22
12	A'	885	871	2.30
13	A'	845	831	9.46
14	A'	597	588	6.56
15	A'	397	390	0.48
16	A'	329	324	0.33
17	A'	265	261	0.11
18	A"	3080	3029	13.96
19	A"	3041	2991	0.01
20	A"	2974	2925	16.68
21	A"	1467	1443	3.46
22	A"	1464	1440	0.39
23	A"	1377	1354	7.11
24	A"	1305	1284	1.63
25	A"	1121	1102	1.67
26	A"	937	921	0.06
27	A"	915	900	1.96
28	A"	319	313	3.96
29	A"	243	239	0.04
30	A"	203	200	19.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.414	0.393	0.000
S2	0.055	-1.404	0.000
H3	-1.519	0.342	0.000
H4	1.401	-1.196	0.000
C5	0.055	1.102	1.274
C6	0.055	1.102	-1.274
H7	1.158	1.136	1.320
H8	1.158	1.136	-1.320
H9	-0.312	2.145	1.290
H10	-0.309	0.589	2.178
H11	-0.309	0.589	-2.178
H12	-0.312	2.145	-1.290

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8570	1.1059	2.4121	1.5316	1.5316	2.1833	2.1833	2.1781	2.1893	2.1893	2.1781
S2	1.8570		2.3506	1.3624	2.8114	2.8114	3.0677	3.0677	3.7939	2.9746	2.9746	3.7939
H3	1.1059	2.3506		3.3001	2.1625	2.1625	3.0885	3.0885	2.5236	2.5034	2.5034	2.5236
H4	2.4121	1.3624	3.3001		2.9523	2.9523	2.6903	2.6903	3.9699	3.2947	3.2947	3.9699
C5	1.5316	2.8114	2.1625	2.9523		2.5479	1.1049	2.8195	1.1057	1.1014	3.5088	2.7919
C6	1.5316	2.8114	2.1625	2.9523	2.5479		2.8195	1.1049	2.7919	3.5088	1.1014	1.1057
H7	2.1833	3.0677	3.0885	2.6903	1.1049	2.8195		2.6408	1.7839	1.7854	3.8329	3.1613
H8	2.1833	3.0677	3.0885	2.6903	2.8195	1.1049	2.6408		3.1613	3.8329	1.7854	1.7839
H9	2.1781	3.7939	2.5236	3.9699	1.1057	2.7919	1.7839	3.1613		1.7917	3.8008	2.5794
H10	2.1893	2.9746	2.5034	3.2947	1.1014	3.5088	1.7854	3.8329	1.7917		4.3559	3.8008
H11	2.1893	2.9746	2.5034	3.2947	3.5088	1.1014	3.8329	1.7854	3.8008	4.3559		1.7917
H12	2.1781	3.7939	2.5236	3.9699	2.7919	1.1057	3.1613	1.7839	2.5794	3.8008	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.828	C1	C5	H7	110.771
C1	C5	H9	110.308	C1	C5	H10	111.458
C1	C6	H8	110.771	C1	C6	H11	111.458
C1	C6	H12	110.308	S2	C1	H3	101.998
S2	C1	C5	111.770	S2	C1	C6	111.770
H3	C1	C5	109.081	H3	C1	C6	109.081
C5	C1	C6	112.564	H7	C5	H9	107.601
H7	C5	H10	108.044	H8	C6	H11	108.044
H8	C6	H12	107.601	H9	C5	H10	108.536
H11	C6	H12	108.536

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

using model chemistry: PBEPBEultrafine/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	-0.271
2	S	-0.093
3	H	0.190
4	H	0.102
5	C	-0.465
6	C	-0.465
7	H	0.159
8	H	0.159
9	H	0.162
10	H	0.180
11	H	0.180
12	H	0.162

	x	y	z	Total
	0.406	1.821	0.000	1.866
CHELPG
AIM
ESP

	x	y	z
x	6.725	-0.362	0.000
y	-0.362	8.682	0.000
z	0.000	0.000	6.775

<r²>	126.765
(<r²>)^1/2	11.259

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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