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	hartrees
Energy at 0K	-517.378747
Energy at 298.15K	-517.387163
Nuclear repulsion energy	162.125942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	2991	42.92
2	A'	3053	2951	46.59
3	A'	3032	2930	11.65
4	A'	3028	2926	24.59
5	A'	2623	2534	18.47
6	A'	1526	1475	7.25
7	A'	1511	1460	0.81
8	A'	1502	1452	3.18
9	A'	1427	1379	3.79
10	A'	1388	1341	5.54
11	A'	1290	1247	38.60
12	A'	1138	1100	5.84
13	A'	1045	1010	0.08
14	A'	942	910	1.69
15	A'	847	819	3.61
16	A'	724	700	3.16
17	A'	351	339	0.55
18	A'	223	216	2.28
19	A"	3107	3002	55.18
20	A"	3087	2983	24.42
21	A"	3058	2955	1.08
22	A"	1517	1466	9.89
23	A"	1342	1297	0.00
24	A"	1258	1215	1.22
25	A"	1081	1045	5.81
26	A"	879	849	0.41
27	A"	758	733	5.14
28	A"	231	223	0.42
29	A"	180	174	18.86
30	A"	104	100	4.42

Atom	x (Å)	y (Å)	z (Å)
H1	3.075	-1.053	0.000
H2	2.660	0.417	0.883
H3	2.660	0.417	-0.883
C4	2.416	-0.181	0.000
H5	0.739	-1.228	0.877
H6	0.739	-1.228	-0.877
C7	0.944	-0.605	0.000
H8	0.168	1.211	0.886
H9	0.168	1.211	-0.886
C10	0.000	0.596	0.000
H11	-2.329	1.233	0.000
S12	-1.752	0.010	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7641	1.7641	1.0930	2.5019	2.5019	2.1772	3.7896	3.7896	3.4891	5.8673	4.9432
H2	1.7641		1.7663	1.0942	2.5295	3.0818	2.1840	2.6158	3.1581	2.8087	5.1317	4.5186
H3	1.7641	1.7663		1.0942	3.0818	2.5295	2.1840	3.1581	2.6158	2.8087	5.1317	4.5186
C4	1.0930	1.0942	1.0942		2.1629	2.1629	1.5314	2.7885	2.7885	2.5375	4.9505	4.1726
H5	2.5019	2.5295	3.0818	2.1629		1.7545	1.0952	2.5047	3.0633	2.1543	4.0292	2.9168
H6	2.5019	3.0818	2.5295	2.1629	1.7545		1.0952	3.0633	2.5047	2.1543	4.0292	2.9168
C7	2.1772	2.1840	2.1840	1.5314	1.0952	1.0952		2.1650	2.1650	1.5279	3.7539	2.7661
H8	3.7896	2.6158	3.1581	2.7885	2.5047	3.0633	2.1650		1.7728	1.0919	2.6492	2.4321
H9	3.7896	3.1581	2.6158	2.7885	3.0633	2.5047	2.1650	1.7728		1.0919	2.6492	2.4321
C10	3.4891	2.8087	2.8087	2.5375	2.1543	2.1543	1.5279	1.0919	1.0919		2.4142	1.8477
H11	5.8673	5.1317	5.1317	4.9505	4.0292	4.0292	3.7539	2.6492	2.6492	2.4142		1.3520
S12	4.9432	4.5186	4.5186	4.1726	2.9168	2.9168	2.7661	2.4321	2.4321	1.8477	1.3520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.517	H1	C4	H3	107.517
H1	C4	C7	111.015	H2	C4	H3	107.627
H2	C4	C7	111.482	H3	C4	C7	111.482
C4	C7	H5	109.755	C4	C7	H6	109.755
C4	C7	C10	112.085	H5	C7	H6	106.449
H5	C7	C10	109.318	H6	C7	C10	109.318
C7	C10	H8	110.353	C7	C10	H9	110.353
C7	C10	S12	109.696	H8	C10	H9	108.546
H8	C10	S12	108.928	H9	C10	S12	108.928
C10	S12	H11	96.740

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	H	0.216	0.112
2	H	0.207	0.124
3	H	0.207	0.124
4	C	-0.611	-0.495
5	H	0.220	0.023
6	H	0.220	0.023
7	C	-0.418	0.274
8	H	0.236	0.130
9	H	0.236	0.130
10	C	-0.543	-0.289
11	H	0.139	0.210
12	S	-0.107	-0.364

	x	y	z	Total
	1.390	1.170	0.000	1.817
CHELPG
AIM
ESP	1.415	1.208	0.000	1.860

	x	y	z
x	10.006	-0.225	0.000
y	-0.225	7.224	0.000
z	0.000	0.000	6.038

<r²>	159.740
(<r²>)^1/2	12.639

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

using model chemistry: B3LYP/6-311G*

States and conformations

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