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	hartrees
Energy at 0K	-515.847333
Energy at 298.15K	-515.856169
Nuclear repulsion energy	170.434569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	2944	33.25
2	A'	3214	2921	83.41
3	A'	3178	2888	1.38
4	A'	3156	2868	46.07
5	A'	2846	2586	3.00
6	A'	1622	1473	7.42
7	A'	1616	1468	8.64
8	A'	1547	1405	2.93
9	A'	1424	1294	18.02
10	A'	1291	1173	3.02
11	A'	1206	1096	22.18
12	A'	958	870	3.52
13	A'	935	850	6.38
14	A'	665	604	6.97
15	A'	434	394	0.42
16	A'	364	330	0.16
17	A'	281	255	0.06
18	A"	3237	2941	24.49
19	A"	3201	2909	0.12
20	A"	3149	2861	18.87
21	A"	1605	1458	3.37
22	A"	1602	1456	0.04
23	A"	1529	1389	4.79
24	A"	1452	1319	0.45
25	A"	1211	1100	0.63
26	A"	1029	935	0.04
27	A"	1007	915	0.85
28	A"	352	319	2.28
29	A"	252	229	0.00
30	A"	215	196	15.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.408	0.380	0.000
S2	0.055	-1.386	0.000
H3	-1.491	0.338	0.000
H4	1.374	-1.235	0.000
C5	0.055	1.094	1.266
C6	0.055	1.094	-1.266
H7	1.137	1.121	1.321
H8	1.137	1.121	-1.321
H9	-0.304	2.118	1.270
H10	-0.315	0.598	2.153
H11	-0.315	0.598	-2.153
H12	-0.304	2.118	-1.270

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8263	1.0839	2.4048	1.5248	1.5248	2.1633	2.1633	2.1550	2.1657	2.1657	2.1550
S2	1.8263		2.3154	1.3277	2.7845	2.7845	3.0334	3.0334	3.7448	2.9507	2.9507	3.7448
H3	1.0839	2.3154		3.2679	2.1360	2.1360	3.0438	3.0438	2.4884	2.4669	2.4669	2.4884
H4	2.4048	1.3277	3.2679		2.9606	2.9606	2.7109	2.7109	3.9588	3.2928	3.2928	3.9588
C5	1.5248	2.7845	2.1360	2.9606		2.5314	1.0845	2.8039	1.0854	1.0814	3.4739	2.7584
C6	1.5248	2.7845	2.1360	2.9606	2.5314		2.8039	1.0845	2.7584	3.4739	1.0814	1.0854
H7	2.1633	3.0334	3.0438	2.7109	1.0845	2.8039		2.6411	1.7537	1.7534	3.8007	3.1281
H8	2.1633	3.0334	3.0438	2.7109	2.8039	1.0845	2.6411		3.1281	3.8007	1.7534	1.7537
H9	2.1550	3.7448	2.4884	3.9588	1.0854	2.7584	1.7537	3.1281		1.7582	3.7455	2.5404
H10	2.1657	2.9507	2.4669	3.2928	1.0814	3.4739	1.7534	3.8007	1.7582		4.3055	3.7455
H11	2.1657	2.9507	2.4669	3.2928	3.4739	1.0814	3.8007	1.7534	3.7455	4.3055		1.7582
H12	2.1550	3.7448	2.4884	3.9588	2.7584	1.0854	3.1281	1.7537	2.5404	3.7455	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	98.124	C1	C5	H7	110.883
C1	C5	H9	110.169	C1	C5	H10	111.261
C1	C6	H8	110.883	C1	C6	H11	111.261
C1	C6	H12	110.169	S2	C1	H3	102.414
S2	C1	C5	112.075	S2	C1	C6	112.075
H3	C1	C5	108.756	H3	C1	C6	108.756
C5	C1	C6	112.217	H7	C5	H9	107.840
H7	C5	H10	108.107	H8	C6	H11	108.107
H8	C6	H12	107.840	H9	C5	H10	108.471
H11	C6	H12	108.471

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.125
2	S	-0.300
3	H	0.108
4	H	0.102
5	C	-0.295
6	C	-0.295
7	H	0.136
8	H	0.136
9	H	0.135
10	H	0.133
11	H	0.133
12	H	0.135

	x	y	z	Total
	0.273	1.822	0.000	1.842
CHELPG
AIM
ESP

	x	y	z
x	7.480	-0.301	0.000
y	-0.301	9.510	0.000
z	0.000	0.000	8.311

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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