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	hartrees
Energy at 0K	-517.345239
Energy at 298.15K	-517.353672
Nuclear repulsion energy	162.301136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	2998	30.27
2	A'	3054	2947	35.77
3	A'	3034	2927	13.40
4	A'	3031	2925	15.57
5	A'	2683	2589	6.96
6	A'	1510	1457	2.96
7	A'	1493	1441	0.28
8	A'	1485	1433	3.22
9	A'	1412	1362	1.01
10	A'	1373	1325	1.29
11	A'	1266	1222	35.01
12	A'	1131	1092	3.71
13	A'	1045	1008	0.04
14	A'	936	903	1.33
15	A'	848	818	2.66
16	A'	729	704	2.98
17	A'	349	337	0.50
18	A'	220	213	2.03
19	A"	3111	3002	44.82
20	A"	3097	2988	10.95
21	A"	3064	2957	1.86
22	A"	1498	1445	5.86
23	A"	1324	1278	0.01
24	A"	1245	1201	0.30
25	A"	1061	1024	2.14
26	A"	868	837	0.00
27	A"	751	725	3.07
28	A"	234	226	1.08
29	A"	200	193	14.98
30	A"	105	101	3.03

Atom	x (Å)	y (Å)	z (Å)
H1	3.069	-1.067	0.000
H2	2.655	0.407	0.884
H3	2.655	0.407	-0.884
C4	2.413	-0.192	0.000
H5	0.729	-1.233	0.878
H6	0.729	-1.233	-0.878
C7	0.939	-0.611	0.000
H8	0.171	1.212	0.888
H9	0.171	1.212	-0.888
C10	0.000	0.596	0.000
H11	-2.326	1.234	0.000
S12	-1.748	0.019	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7684	1.7684	1.0941	2.5053	2.5053	2.1784	3.7927	3.7927	3.4912	5.8659	4.9381
H2	1.7684		1.7687	1.0955	2.5300	3.0835	2.1828	2.6117	3.1561	2.8050	5.1265	4.5077
H3	1.7684	1.7687		1.0955	3.0835	2.5300	2.1828	3.1561	2.6117	2.8050	5.1265	4.5077
C4	1.0941	1.0955	1.0955		2.1656	2.1656	1.5320	2.7902	2.7902	2.5382	4.9488	4.1658
H5	2.5053	2.5300	3.0835	2.1656		1.7567	1.0964	2.5078	3.0671	2.1562	4.0241	2.9109
H6	2.5053	3.0835	2.5300	2.1656	1.7567		1.0964	3.0671	2.5078	2.1562	4.0241	2.9109
C7	2.1784	2.1828	2.1828	1.5320	1.0964	1.0964		2.1685	2.1685	1.5299	3.7509	2.7599
H8	3.7927	2.6117	3.1561	2.7902	2.5078	3.0671	2.1685		1.7750	1.0934	2.6498	2.4270
H9	3.7927	3.1561	2.6117	2.7902	3.0671	2.5078	2.1685	1.7750		1.0934	2.6498	2.4270
C10	3.4912	2.8050	2.8050	2.5382	2.1562	2.1562	1.5299	1.0934	1.0934		2.4121	1.8406
H11	5.8659	5.1265	5.1265	4.9488	4.0241	4.0241	3.7509	2.6498	2.6498	2.4121		1.3460
S12	4.9381	4.5077	4.5077	4.1658	2.9109	2.9109	2.7599	2.4270	2.4270	1.8406	1.3460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.732	H1	C4	H3	107.732
H1	C4	C7	111.002	H2	C4	H3	107.667
H2	C4	C7	111.269	H3	C4	C7	111.269
C4	C7	H5	109.852	C4	C7	H6	109.852
C4	C7	C10	111.985	H5	C7	H6	106.471
H5	C7	C10	109.262	H6	C7	C10	109.262
C7	C10	H8	110.400	C7	C10	H9	110.400
C7	C10	S12	109.592	H8	C10	H9	108.525
H8	C10	S12	108.944	H9	C10	S12	108.944
C10	S12	H11	97.170

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.120
2	H	0.118
3	H	0.118
4	C	-0.385
5	H	0.117
6	H	0.117
7	C	-0.161
8	H	0.127
9	H	0.127
10	C	-0.174
11	H	0.150
12	S	-0.275

	x	y	z	Total
	1.391	1.056	0.000	1.746
CHELPG
AIM
ESP

	x	y	z
x	9.665	-0.291	0.000
y	-0.291	6.952	0.000
z	0.000	0.000	6.362

<r²>	158.719
(<r²>)^1/2	12.598

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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