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	hartrees
Energy at 0K	-515.846154
Energy at 298.15K	-515.854860
Nuclear repulsion energy	163.526581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	2923	53.18
2	A'	3192	2900	35.52
3	A'	3161	2872	10.14
4	A'	3152	2864	34.43
5	A'	2857	2596	4.19
6	A'	1628	1479	5.34
7	A'	1613	1466	0.69
8	A'	1611	1463	3.79
9	A'	1538	1398	0.93
10	A'	1503	1365	3.27
11	A'	1386	1259	31.04
12	A'	1219	1107	4.10
13	A'	1107	1006	0.04
14	A'	1010	918	0.34
15	A'	919	835	3.63
16	A'	786	714	3.66
17	A'	377	343	0.59
18	A'	242	220	2.10
19	A"	3243	2946	38.57
20	A"	3212	2918	42.12
21	A"	3183	2892	0.55
22	A"	1615	1468	6.98
23	A"	1431	1301	0.08
24	A"	1350	1227	0.45
25	A"	1156	1050	1.62
26	A"	934	849	0.02
27	A"	800	727	2.20
28	A"	259	236	0.23
29	A"	197	179	14.45
30	A"	110	100	4.36

Atom	x (Å)	y (Å)	z (Å)
H1	3.040	-1.084	0.000
H2	2.643	0.379	0.877
H3	2.643	0.379	-0.877
C4	2.399	-0.211	0.000
H5	0.719	-1.232	0.871
H6	0.719	-1.232	-0.871
C7	0.928	-0.619	0.000
H8	0.175	1.197	0.878
H9	0.175	1.197	-0.878
C10	0.000	0.590	0.000
H11	-2.314	1.231	0.000
S12	-1.735	0.038	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7514	1.7514	1.0835	2.4837	2.4837	2.1627	3.7661	3.7661	3.4710	5.8336	4.9056
H2	1.7514		1.7534	1.0846	2.5088	3.0574	2.1688	2.5996	3.1362	2.7923	5.1052	4.4776
H3	1.7514	1.7534		1.0846	3.0574	2.5088	2.1688	3.1362	2.5996	2.7923	5.1052	4.4776
C4	1.0835	1.0846	1.0846		2.1496	2.1496	1.5260	2.7744	2.7744	2.5291	4.9285	4.1413
H5	2.4837	2.5088	3.0574	2.1496		1.7415	1.0849	2.4886	3.0413	2.1434	4.0029	2.8970
H6	2.4837	3.0574	2.5088	2.1496	1.7415		1.0849	3.0413	2.4886	2.1434	4.0029	2.8970
C7	2.1627	2.1688	2.1688	1.5260	1.0849	1.0849		2.1531	2.1531	1.5247	3.7332	2.7433
H8	3.7661	2.5996	3.1362	2.7744	2.4886	3.0413	2.1531		1.7553	1.0811	2.6394	2.4002
H9	3.7661	3.1362	2.5996	2.7744	3.0413	2.4886	2.1531	1.7553		1.0811	2.6394	2.4002
C10	3.4710	2.7923	2.7923	2.5291	2.1434	2.1434	1.5247	1.0811	1.0811		2.4011	1.8208
H11	5.8336	5.1052	5.1052	4.9285	4.0029	4.0029	3.7332	2.6394	2.6394	2.4011		1.3263
S12	4.9056	4.4776	4.4776	4.1413	2.8970	2.8970	2.7433	2.4002	2.4002	1.8208	1.3263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.769	H1	C4	H3	107.769
H1	C4	C7	110.807	H2	C4	H3	107.866
H2	C4	C7	111.236	H3	C4	C7	111.236
C4	C7	H5	109.684	C4	C7	H6	109.684
C4	C7	C10	111.996	H5	C7	H6	106.763
H5	C7	C10	109.287	H6	C7	C10	109.287
C7	C10	H8	110.272	C7	C10	H9	110.272
C7	C10	S12	109.855	H8	C10	H9	108.546
H8	C10	S12	108.929	H9	C10	S12	108.929
C10	S12	H11	98.227

All results from a given calculation for C₃H₇SH (1-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	H	0.122
2	H	0.133
3	H	0.133
4	C	-0.384
5	H	0.142
6	H	0.142
7	C	-0.005
8	H	0.154
9	H	0.154
10	C	-0.363
11	H	0.131
12	S	-0.359

	x	y	z	Total
	1.450	1.055	0.000	1.793
CHELPG
AIM
ESP

	x	y	z
x	10.398	-0.191	0.000
y	-0.191	7.631	0.000
z	0.000	0.000	7.366

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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