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	hartrees
Energy at 0K	-513.170660
Energy at 298.15K	-513.179532
Nuclear repulsion energy	168.158699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	2985	23.94
2	A'	3278	2968	14.01
3	A'	3248	2941	26.58
4	A'	3199	2897	31.72
5	A'	2612	2365	27.63
6	A'	1675	1517	13.86
7	A'	1670	1513	9.77
8	A'	1589	1439	7.28
9	A'	1413	1279	22.57
10	A'	1314	1190	7.50
11	A'	1226	1110	32.05
12	A'	947	858	11.67
13	A'	918	831	8.13
14	A'	628	569	17.86
15	A'	439	398	0.63
16	A'	362	328	0.39
17	A'	286	259	0.16
18	A"	3282	2973	16.72
19	A"	3247	2940	0.36
20	A"	3193	2892	12.93
21	A"	1659	1502	5.05
22	A"	1656	1499	0.12
23	A"	1573	1424	11.13
24	A"	1476	1336	0.21
25	A"	1214	1100	3.24
26	A"	1062	961	2.38
27	A"	1037	939	0.61
28	A"	344	311	2.49
29	A"	264	239	0.54
30	A"	242	219	30.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.603	0.000
S2	-0.986	-1.021	0.000
H3	-0.781	1.349	0.000
H4	0.075	-1.863	0.000
C5	0.844	0.724	1.271
C6	0.844	0.724	-1.271
H7	1.602	-0.051	1.300
H8	1.602	-0.051	-1.300
H9	1.345	1.687	1.290
H10	0.228	0.636	2.156
H11	0.228	0.636	-2.156
H12	1.345	1.687	-1.290

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.9001	1.0798	2.4677	1.5305	1.5305	2.1638	2.1638	2.1559	2.1680	2.1680	2.1559
S2	1.9001		2.3791	1.3545	2.8303	2.8303	3.0536	3.0536	3.7989	2.9778	2.9778	3.7989
H3	1.0798	2.3791		3.3245	2.1555	2.1555	3.0538	3.0538	2.5095	2.4847	2.4847	2.5095
H4	2.4677	1.3545	3.3245		2.9837	2.9837	2.7024	2.7024	3.9853	3.3041	3.3041	3.9853
C5	1.5305	2.8303	2.1555	2.9837		2.5418	1.0844	2.7896	1.0857	1.0817	3.4826	2.7810
C6	1.5305	2.8303	2.1555	2.9837	2.5418		2.7896	1.0844	2.7810	3.4826	1.0817	1.0857
H7	2.1638	3.0536	3.0538	2.7024	1.0844	2.7896		2.5990	1.7573	1.7582	3.7811	3.1291
H8	2.1638	3.0536	3.0538	2.7024	2.7896	1.0844	2.5990		3.1291	3.7811	1.7582	1.7573
H9	2.1559	3.7989	2.5095	3.9853	1.0857	2.7810	1.7573	3.1291		1.7615	3.7713	2.5791
H10	2.1680	2.9778	2.4847	3.3041	1.0817	3.4826	1.7582	3.7811	1.7615		4.3114	3.7713
H11	2.1680	2.9778	2.4847	3.3041	3.4826	1.0817	3.7811	1.7582	3.7713	4.3114		1.7615
H12	2.1559	3.7989	2.5095	3.9853	2.7810	1.0857	3.1291	1.7573	2.5791	3.7713	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	97.193	C1	C5	H7	110.526
C1	C5	H9	109.816	C1	C5	H10	111.021
C1	C6	H8	110.526	C1	C6	H11	111.021
C1	C6	H12	109.816	S2	C1	H3	102.438
S2	C1	C5	110.720	S2	C1	C6	110.720
H3	C1	C5	110.133	H3	C1	C6	110.133
C5	C1	C6	112.271	H7	C5	H9	108.151
H7	C5	H10	108.528	H8	C6	H11	108.528
H8	C6	H12	108.151	H9	C5	H10	108.727
H11	C6	H12	108.727

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

using model chemistry: HF/3-21G

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	CHELPG	ESP
1	C	-0.540	0.253	0.193
2	S	0.031	-0.446	-0.439
3	H	0.269	0.105	0.163
4	H	0.060	0.219	0.229
5	C	-0.555	-0.363	-0.551
6	C	-0.555	-0.363	-0.551
7	H	0.205	0.111	0.173
8	H	0.205	0.111	0.173
9	H	0.211	0.097	0.155
10	H	0.229	0.089	0.150
11	H	0.229	0.089	0.150
12	H	0.211	0.097	0.155

	x	y	z	Total
	2.052	1.208	0.000	2.381
CHELPG	2.012	1.174	0.000	2.330
AIM
ESP	2.072	1.237	0.000	2.413

	x	y	z
x	6.666	0.847	0.000
y	0.847	7.668	0.000
z	0.000	0.000	5.507

<r²>	128.151
(<r²>)^1/2	11.320

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

using model chemistry: HF/3-21G

States and conformations

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