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	hartrees
Energy at 0K	-517.326699
Energy at 298.15K	-517.335137
Nuclear repulsion energy	161.949944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	2987	34.97
2	A'	3067	2939	41.22
3	A'	3048	2920	13.95
4	A'	3045	2917	17.91
5	A'	2677	2564	27.79
6	A'	1540	1475	3.58
7	A'	1524	1460	0.43
8	A'	1517	1454	3.73
9	A'	1441	1381	1.43
10	A'	1397	1339	3.90
11	A'	1293	1239	38.96
12	A'	1144	1096	5.04
13	A'	1052	1008	0.10
14	A'	946	906	1.89
15	A'	854	818	3.28
16	A'	729	699	3.40
17	A'	351	336	0.61
18	A'	225	216	2.51
19	A"	3123	2992	56.76
20	A"	3109	2978	11.84
21	A"	3078	2948	1.91
22	A"	1530	1465	6.85
23	A"	1342	1285	0.01
24	A"	1262	1209	0.39
25	A"	1082	1037	2.67
26	A"	881	844	0.01
27	A"	760	728	3.75
28	A"	244	234	0.31
29	A"	187	179	18.48
30	A"	107	102	4.13

Atom	x (Å)	y (Å)	z (Å)
H1	3.078	-1.056	0.000
H2	2.659	0.418	0.886
H3	2.659	0.418	-0.886
C4	2.418	-0.181	0.000
H5	0.739	-1.230	0.880
H6	0.739	-1.230	-0.880
C7	0.945	-0.608	0.000
H8	0.171	1.213	0.888
H9	0.171	1.213	-0.888
C10	0.000	0.596	0.000
H11	-2.333	1.232	0.000
S12	-1.754	0.011	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7701	1.7701	1.0955	2.5047	2.5047	2.1791	3.7926	3.7926	3.4929	5.8742	4.9480
H2	1.7701		1.7715	1.0967	2.5307	3.0858	2.1852	2.6117	3.1570	2.8083	5.1346	4.5193
H3	1.7701	1.7715		1.0967	3.0858	2.5307	2.1852	3.1570	2.6117	2.8083	5.1346	4.5193
C4	1.0955	1.0967	1.0967		2.1660	2.1660	1.5330	2.7892	2.7892	2.5396	4.9562	4.1759
H5	2.5047	2.5307	3.0858	2.1660		1.7599	1.0974	2.5086	3.0689	2.1577	4.0340	2.9208
H6	2.5047	3.0858	2.5307	2.1660	1.7599		1.0974	3.0689	2.5086	2.1577	4.0340	2.9208
C7	2.1791	2.1852	2.1852	1.5330	1.0974	1.0974		2.1686	2.1686	1.5304	3.7588	2.7691
H8	3.7926	2.6117	3.1570	2.7892	2.5086	3.0689	2.1686		1.7758	1.0948	2.6568	2.4368
H9	3.7926	3.1570	2.6117	2.7892	3.0689	2.5086	2.1686	1.7758		1.0948	2.6568	2.4368
C10	3.4929	2.8083	2.8083	2.5396	2.1577	2.1577	1.5304	1.0948	1.0948		2.4179	1.8486
H11	5.8742	5.1346	5.1346	4.9562	4.0340	4.0340	3.7588	2.6568	2.6568	2.4179		1.3507
S12	4.9480	4.5193	4.5193	4.1759	2.9208	2.9208	2.7691	2.4368	2.4368	1.8486	1.3507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.698	H1	C4	H3	107.698
H1	C4	C7	110.900	H2	C4	H3	107.735
H2	C4	C7	111.319	H3	C4	C7	111.319
C4	C7	H5	109.757	C4	C7	H6	109.757
C4	C7	C10	111.994	H5	C7	H6	106.612
H5	C7	C10	109.286	H6	C7	C10	109.286
C7	C10	H8	110.293	C7	C10	H9	110.293
C7	C10	S12	109.710	H8	C10	H9	108.386
H8	C10	S12	109.063	H9	C10	S12	109.063
C10	S12	H11	96.950

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

using model chemistry: B3LYPultrafine/6-31G*

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	0.152
2	H	0.147
3	H	0.147
4	C	-0.444
5	H	0.155
6	H	0.155
7	C	-0.260
8	H	0.171
9	H	0.171
10	C	-0.392
11	H	0.089
12	S	-0.090

	x	y	z	Total
	1.373	1.175	0.000	1.807
CHELPG
AIM
ESP

	x	y	z
x	9.137	-0.310	0.000
y	-0.310	6.614	0.000
z	0.000	0.000	5.821

<r²>	159.428
(<r²>)^1/2	12.626

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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