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	hartrees
Energy at 0K	-31.855832
Energy at 298.15K	-31.864212
Nuclear repulsion energy	71.935868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3043	63.38
2	A'	3115	3016	113.30
3	A'	3084	2987	3.86
4	A'	3030	2934	60.99
5	A'	2473	2395	57.25
6	A'	1515	1467	10.61
7	A'	1505	1458	16.26
8	A'	1435	1390	7.91
9	A'	1287	1247	21.35
10	A'	1190	1153	7.48
11	A'	1109	1074	42.45
12	A'	892	864	4.63
13	A'	822	796	13.38
14	A'	567	549	14.39
15	A'	397	385	0.50
16	A'	326	316	0.63
17	A'	255	247	0.05
18	A"	3135	3036	34.58
19	A"	3100	3002	0.55
20	A"	3025	2930	28.38
21	A"	1499	1451	2.20
22	A"	1493	1446	2.95
23	A"	1419	1374	10.36
24	A"	1338	1295	1.26
25	A"	1144	1108	3.34
26	A"	963	933	0.26
27	A"	939	909	3.98
28	A"	308	298	2.96
29	A"	228	220	0.46
30	A"	185	179	21.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.442	0.000
S2	-1.763	-0.356	0.000
H3	-0.246	1.517	0.000
H4	-1.326	-1.678	0.000
C5	0.781	0.077	1.291
C6	0.781	0.077	-1.291
H7	0.997	-1.006	1.328
H8	0.997	-1.006	-1.328
H9	1.747	0.616	1.311
H10	0.209	0.347	2.193
H11	0.209	0.347	-2.193
H12	1.747	0.616	-1.311

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.9356	1.1027	2.5002	1.5519	1.5519	2.2031	2.2031	2.1911	2.2053	2.2053	2.1911
S2	1.9356		2.4102	1.3915	2.8855	2.8855	3.1311	3.1311	3.8714	3.0326	3.0326	3.8714
H3	1.1027	2.4102		3.3718	2.1893	2.1893	3.1103	3.1103	2.5500	2.5272	2.5272	2.5500
H4	2.5002	1.3915	3.3718		3.0306	3.0306	2.7588	2.7588	4.0530	3.3567	3.3567	4.0530
C5	1.5519	2.8855	2.1893	3.0306		2.5815	1.1054	2.8421	1.1069	1.1016	3.5408	2.8270
C6	1.5519	2.8855	2.1893	3.0306	2.5815		2.8421	1.1054	2.8270	3.5408	1.1016	1.1069
H7	2.2031	3.1311	3.1103	2.7588	1.1054	2.8421		2.6557	1.7879	1.7888	3.8535	3.1871
H8	2.2031	3.1311	3.1103	2.7588	2.8421	1.1054	2.6557		3.1871	3.8535	1.7888	1.7879
H9	2.1911	3.8714	2.5500	4.0530	1.1069	2.8270	1.7879	3.1871		1.7934	3.8360	2.6213
H10	2.2053	3.0326	2.5272	3.3567	1.1016	3.5408	1.7888	3.8535	1.7934		4.3866	3.8360
H11	2.2053	3.0326	2.5272	3.3567	3.5408	1.1016	3.8535	1.7888	3.8360	4.3866		1.7934
H12	2.1911	3.8714	2.5500	4.0530	2.8270	1.1069	3.1871	1.7879	2.6213	3.8360	1.7934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.055	C1	C5	H7	110.889
C1	C5	H9	109.860	C1	C5	H10	111.286
C1	C6	H8	110.889	C1	C6	H11	111.286
C1	C6	H12	109.860	S2	C1	H3	101.443
S2	C1	C5	111.185	S2	C1	C6	111.185
H3	C1	C5	109.964	H3	C1	C6	109.964
C5	C1	C6	112.549	H7	C5	H9	107.829
H7	C5	H10	108.290	H8	C6	H11	108.290
H8	C6	H12	107.829	H9	C5	H10	108.586
H11	C6	H12	108.586

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

using model chemistry: B3LYP/CEP-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	-0.299
2	S	-0.038
3	H	0.178
4	H	0.025
5	C	-0.398
6	C	-0.398
7	H	0.138
8	H	0.138
9	H	0.140
10	H	0.187
11	H	0.187
12	H	0.140

	x	y	z	Total
	2.357	-0.162	0.000	2.363
CHELPG
AIM
ESP

	x	y	z
x	8.711	0.856	0.000
y	0.856	6.751	0.000
z	0.000	0.000	6.035

<r²>	94.727
(<r²>)^1/2	9.733

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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