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	hartrees
Energy at 0K	-513.511328
Energy at 298.15K	-513.519816
HF Energy	-513.165785
Nuclear repulsion energy	159.790424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3017	25.51
2	A'	3130	2988	17.82
3	A'	3100	2960	6.15
4	A'	3083	2944	16.79
5	A'	2464	2352	35.35
6	A'	1605	1533	5.51
7	A'	1593	1521	2.34
8	A'	1572	1501	3.79
9	A'	1495	1428	5.99
10	A'	1430	1366	2.95
11	A'	1332	1272	31.63
12	A'	1162	1110	8.23
13	A'	1036	989	0.91
14	A'	947	904	2.58
15	A'	824	787	5.55
16	A'	703	671	3.06
17	A'	353	337	0.88
18	A'	228	218	3.17
19	A"	3196	3052	20.15
20	A"	3161	3019	26.10
21	A"	3137	2996	0.03
22	A"	1603	1530	7.89
23	A"	1397	1334	0.00
24	A"	1318	1258	0.12
25	A"	1116	1066	1.78
26	A"	907	866	0.01
27	A"	781	746	5.09
28	A"	256	245	0.11
29	A"	169	162	24.01
30	A"	111	106	5.95

Atom	x (Å)	y (Å)	z (Å)
H1	3.157	-0.890	0.000
H2	2.644	0.561	0.889
H3	2.644	0.561	-0.889
C4	2.453	-0.051	0.000
H5	0.815	-1.186	0.885
H6	0.815	-1.186	-0.885
C7	0.991	-0.564	0.000
H8	0.128	1.225	0.895
H9	0.128	1.225	-0.895
C10	0.000	0.613	0.000
H11	-2.434	1.122	0.000
S12	-1.785	-0.089	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7769	1.7769	1.0950	2.5213	2.5213	2.1904	3.8004	3.8004	3.4961	5.9420	5.0065
H2	1.7769		1.7776	1.0954	2.5289	3.0890	2.1881	2.6015	3.1542	2.7895	5.1855	4.5635
H3	1.7769	1.7776		1.0954	3.0890	2.5289	2.1881	3.1542	2.6015	2.7895	5.1855	4.5635
C4	1.0950	1.0954	1.0954		2.1812	2.1812	1.5504	2.7987	2.7987	2.5415	5.0264	4.2387
H5	2.5213	2.5289	3.0890	2.1812		1.7701	1.0956	2.5063	3.0739	2.1637	4.0824	2.9574
H6	2.5213	3.0890	2.5289	2.1812	1.7701		1.0956	3.0739	2.5063	2.1637	4.0824	2.9574
C7	2.1904	2.1881	2.1881	1.5504	1.0956	1.0956		2.1784	2.1784	1.5385	3.8177	2.8163
H8	3.8004	2.6015	3.1542	2.7987	2.5063	3.0739	2.1784		1.7895	1.0916	2.7161	2.4872
H9	3.8004	3.1542	2.6015	2.7987	3.0739	2.5063	2.1784	1.7895		1.0916	2.7161	2.4872
C10	3.4961	2.7895	2.7895	2.5415	2.1637	2.1637	1.5385	1.0916	1.0916		2.4869	1.9178
H11	5.9420	5.1855	5.1855	5.0264	4.0824	4.0824	3.8177	2.7161	2.7161	2.4869		1.3739
S12	5.0065	4.5635	4.5635	4.2387	2.9574	2.9574	2.8163	2.4872	2.4872	1.9178	1.3739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.431	H1	C4	H3	108.431
H1	C4	C7	110.610	H2	C4	H3	108.476
H2	C4	C7	110.412	H3	C4	C7	110.412
C4	C7	H5	109.853	C4	C7	H6	109.853
C4	C7	C10	110.730	H5	C7	H6	107.764
H5	C7	C10	109.293	H6	C7	C10	109.293
C7	C10	H8	110.684	C7	C10	H9	110.684
C7	C10	S12	108.644	H8	C10	H9	110.104
H8	C10	S12	108.324	H9	C10	S12	108.324
C10	S12	H11	96.746

All results from a given calculation for C₃H₇SH (1-Propanethiol)

using model chemistry: MP2=FULL/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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All results from a given calculation for C3H7SH (1-Propanethiol)

using model chemistry: MP2=FULL/3-21G

States and conformations

All results from a given calculation for C₃H₇SH (1-Propanethiol)