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	hartrees
Energy at 0K	-515.855471
Energy at 298.15K	-515.864307
Nuclear repulsion energy	170.295227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	2951	33.42
2	A'	3215	2927	83.72
3	A'	3182	2896	1.81
4	A'	3157	2874	46.13
5	A'	2838	2584	3.27
6	A'	1621	1476	6.80
7	A'	1615	1470	8.47
8	A'	1547	1408	2.88
9	A'	1423	1296	19.19
10	A'	1293	1177	3.32
11	A'	1206	1098	21.57
12	A'	957	872	3.52
13	A'	931	848	6.38
14	A'	663	604	7.60
15	A'	435	396	0.45
16	A'	363	331	0.16
17	A'	282	257	0.07
18	A"	3237	2947	24.86
19	A"	3201	2915	0.08
20	A"	3150	2868	18.80
21	A"	1604	1461	3.15
22	A"	1602	1458	0.08
23	A"	1529	1392	4.72
24	A"	1454	1324	0.50
25	A"	1212	1103	0.62
26	A"	1030	938	0.05
27	A"	1010	919	0.77
28	A"	350	318	2.14
29	A"	253	231	0.00
30	A"	209	191	15.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.409	0.383	0.000
S2	0.055	-1.389	0.000
H3	-1.492	0.341	0.000
H4	1.377	-1.239	0.000
C5	0.055	1.095	1.266
C6	0.055	1.095	-1.266
H7	1.137	1.121	1.320
H8	1.137	1.121	-1.320
H9	-0.303	2.119	1.270
H10	-0.315	0.598	2.152
H11	-0.315	0.598	-2.152
H12	-0.303	2.119	-1.270

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8315	1.0835	2.4125	1.5241	1.5241	2.1629	2.1629	2.1536	2.1650	2.1650	2.1536
S2	1.8315		2.3197	1.3307	2.7874	2.7874	3.0354	3.0354	3.7479	2.9525	2.9525	3.7479
H3	1.0835	2.3197		3.2746	2.1357	2.1357	3.0435	3.0435	2.4876	2.4664	2.4664	2.4876
H4	2.4125	1.3307	3.2746		2.9659	2.9659	2.7146	2.7146	3.9641	3.2970	3.2970	3.9641
C5	1.5241	2.7874	2.1357	2.9659		2.5310	1.0844	2.8032	1.0852	1.0813	3.4733	2.7580
C6	1.5241	2.7874	2.1357	2.9659	2.5310		2.8032	1.0844	2.7580	3.4733	1.0813	1.0852
H7	2.1629	3.0354	3.0435	2.7146	1.0844	2.8032		2.6400	1.7536	1.7536	3.7998	3.1274
H8	2.1629	3.0354	3.0435	2.7146	2.8032	1.0844	2.6400		3.1274	3.7998	1.7536	1.7536
H9	2.1536	3.7479	2.4876	3.9641	1.0852	2.7580	1.7536	3.1274		1.7582	3.7449	2.5400
H10	2.1650	2.9525	2.4664	3.2970	1.0813	3.4733	1.7536	3.7998	1.7582		4.3044	3.7449
H11	2.1650	2.9525	2.4664	3.2970	3.4733	1.0813	3.7998	1.7536	3.7449	4.3044		1.7582
H12	2.1536	3.7479	2.4876	3.9641	2.7580	1.0852	3.1274	1.7536	2.5400	3.7449	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	98.201	C1	C5	H7	110.897
C1	C5	H9	110.110	C1	C5	H10	111.257
C1	C6	H8	110.897	C1	C6	H11	111.257
C1	C6	H12	110.110	S2	C1	H3	102.409
S2	C1	C5	112.010	S2	C1	C6	112.010
H3	C1	C5	108.800	H3	C1	C6	108.800
C5	C1	C6	112.265	H7	C5	H9	107.847
H7	C5	H10	108.129	H8	C6	H11	108.129
H8	C6	H12	107.847	H9	C5	H10	108.493
H11	C6	H12	108.493

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

using model chemistry: HF/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	0.127
2	S	-0.453
3	H	0.369
4	H	0.138
5	C	-1.012
6	C	-1.012
7	H	0.303
8	H	0.303
9	H	0.285
10	H	0.334
11	H	0.334
12	H	0.285

	x	y	z	Total
	0.274	1.835	0.000	1.855
CHELPG
AIM
ESP

	x	y	z
x	7.638	-0.310	0.000
y	-0.310	9.643	0.000
z	0.000	0.000	8.449

<r²>	125.242
(<r²>)^1/2	11.191

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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