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	hartrees
Energy at 0K	-515.855590
Energy at 298.15K	-515.864404
HF Energy	-515.855590
Nuclear repulsion energy	170.295232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	2932	33.51
2	A'	3215	2908	83.30
3	A'	3182	2878	1.75
4	A'	3157	2856	46.46
5	A'	2837	2567	3.28
6	A'	1621	1467	6.94
7	A'	1615	1461	8.32
8	A'	1547	1399	2.91
9	A'	1423	1287	19.20
10	A'	1293	1169	3.33
11	A'	1205	1090	21.57
12	A'	957	866	3.52
13	A'	931	842	6.37
14	A'	663	600	7.65
15	A'	435	393	0.44
16	A'	363	328	0.16
17	A'	282	255	0.07
18	A"	3237	2928	24.86
19	A"	3201	2896	0.11
20	A"	3150	2849	18.80
21	A"	1604	1451	3.17
22	A"	1602	1449	0.05
23	A"	1529	1383	4.76
24	A"	1454	1315	0.49
25	A"	1212	1096	0.62
26	A"	1030	932	0.05
27	A"	1010	913	0.76
28	A"	350	317	2.18
29	A"	253	229	0.00
30	A"	211	191	15.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.409	0.384	0.000
S2	0.055	-1.389	0.000
H3	-1.492	0.340	0.000
H4	1.377	-1.238	0.000
C5	0.055	1.095	1.265
C6	0.055	1.095	-1.265
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	-0.303	2.119	-1.270
H12	-0.315	0.598	-2.152

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8319	1.0834	2.4123	1.5240	1.5240	2.1627	2.1627	2.1534	2.1647	2.1534	2.1647
S2	1.8319		2.3196	1.3308	2.7873	2.7873	3.0351	3.0351	3.7480	2.9522	3.7480	2.9522
H3	1.0834	2.3196		3.2741	2.1358	2.1358	3.0435	3.0435	2.4879	2.4661	2.4879	2.4661
H4	2.4123	1.3308	3.2741		2.9651	2.9651	2.7136	2.7136	3.9634	3.2963	3.9634	3.2963
C5	1.5240	2.7873	2.1358	2.9651		2.5309	1.0844	2.8030	1.0853	1.0813	2.7581	3.4731
C6	1.5240	2.7873	2.1358	2.9651	2.5309		2.8030	1.0844	2.7581	3.4731	1.0853	1.0813
H7	2.1627	3.0351	3.0435	2.7136	1.0844	2.8030		2.6396	1.7537	1.7537	3.1274	3.7995
H8	2.1627	3.0351	3.0435	2.7136	2.8030	1.0844	2.6396		3.1274	3.7995	1.7537	1.7537
H9	2.1534	3.7480	2.4879	3.9634	1.0853	2.7581	1.7537	3.1274		1.7583	2.5402	3.7449
H10	2.1647	2.9522	2.4661	3.2963	1.0813	3.4731	1.7537	3.7995	1.7583		3.7449	4.3039
H11	2.1534	3.7480	2.4879	3.9634	2.7581	1.0853	3.1274	1.7537	2.5402	3.7449		1.7583
H12	2.1647	2.9522	2.4661	3.2963	3.4731	1.0813	3.7995	1.7537	3.7449	4.3039	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	98.164	C1	C5	H7	110.895
C1	C5	H9	110.104	C1	C5	H10	111.245
C1	C6	H8	110.895	C1	C6	H11	110.104
C1	C6	H12	111.245	S2	C1	H3	102.383
S2	C1	C5	111.995	S2	C1	C6	111.995
H3	C1	C5	108.823	H3	C1	C6	108.823
C5	C1	C6	112.276	H7	C5	H9	107.854
H7	C5	H10	108.141	H8	C6	H11	107.854
H8	C6	H12	108.141	H9	C5	H10	108.496
H11	C6	H12	108.496

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

using model chemistry: HF/daug-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	1.034
2	S	-0.930
3	H	0.745
4	H	0.272
5	C	-1.667
6	C	-1.667
7	H	0.389
8	H	0.389
9	H	0.310
10	H	0.407
11	H	0.310
12	H	0.407

	x	y	z
x	7.652	-0.310	0.000
y	-0.310	9.650	0.000
z	0.000	0.000	8.461

<r²>	125.236
(<r²>)^1/2	11.191

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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