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	hartrees
Energy at 0K	-517.232307
Energy at 298.15K	-517.240614
Nuclear repulsion energy	160.870619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3026	3010	32.85
2	A'	2974	2958	39.69
3	A'	2957	2941	22.62
4	A'	2954	2938	6.51
5	A'	2591	2577	9.47
6	A'	1473	1465	2.00
7	A'	1456	1448	0.35
8	A'	1445	1437	2.75
9	A'	1374	1367	0.62
10	A'	1329	1322	0.55
11	A'	1226	1220	40.02
12	A'	1096	1090	3.06
13	A'	1005	1000	0.08
14	A'	908	903	1.67
15	A'	812	808	2.16
16	A'	692	688	3.87
17	A'	336	334	0.57
18	A'	214	212	2.03
19	A"	3030	3013	53.03
20	A"	3016	2999	8.40
21	A"	2982	2966	2.22
22	A"	1461	1453	4.95
23	A"	1289	1282	0.01
24	A"	1210	1203	0.30
25	A"	1028	1022	2.09
26	A"	846	841	0.01
27	A"	735	731	2.95
28	A"	229	228	0.61
29	A"	191	190	14.05
30	A"	103	102	2.76

Atom	x (Å)	y (Å)	z (Å)
H1	3.102	-1.051	0.000
H2	2.676	0.430	0.890
H3	2.676	0.430	-0.890
C4	2.435	-0.174	0.000
H5	0.748	-1.234	0.885
H6	0.748	-1.234	-0.885
C7	0.954	-0.607	0.000
H8	0.162	1.223	0.894
H9	0.162	1.223	-0.894
C10	0.000	0.602	0.000
H11	-2.350	1.230	0.000
S12	-1.766	0.004	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7797	1.7797	1.1012	2.5214	2.5214	2.1930	3.8225	3.8225	3.5145	5.9094	4.9807
H2	1.7797		1.7802	1.1025	2.5474	3.1046	2.1988	2.6362	3.1832	2.8254	5.1664	4.5504
H3	1.7797	1.7802		1.1025	3.1046	2.5474	2.1988	3.1832	2.6362	2.8254	5.1664	4.5504
C4	1.1012	1.1025	1.1025		2.1804	2.1804	1.5434	2.8141	2.8141	2.5559	4.9869	4.2051
H5	2.5214	2.5474	3.1046	2.1804		1.7690	1.1035	2.5257	3.0891	2.1708	4.0556	2.9383
H6	2.5214	3.1046	2.5474	2.1804	1.7690		1.1035	3.0891	2.5257	2.1708	4.0556	2.9383
C7	2.1930	2.1988	2.1988	1.5434	1.1035	1.1035		2.1854	2.1854	1.5403	3.7803	2.7879
H8	3.8225	2.6362	3.1832	2.8141	2.5257	3.0891	2.1854		1.7883	1.1004	2.6661	2.4497
H9	3.8225	3.1832	2.6362	2.8141	3.0891	2.5257	2.1854	1.7883		1.1004	2.6661	2.4497
C10	3.5145	2.8254	2.8254	2.5559	2.1708	2.1708	1.5403	1.1004	1.1004		2.4324	1.8645
H11	5.9094	5.1664	5.1664	4.9869	4.0556	4.0556	3.7803	2.6661	2.6661	2.4324		1.3577
S12	4.9807	4.5504	4.5504	4.2051	2.9383	2.9383	2.7879	2.4497	2.4497	1.8645	1.3577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.719	H1	C4	H3	107.719
H1	C4	C7	110.929	H2	C4	H3	107.671
H2	C4	C7	111.314	H3	C4	C7	111.314
C4	C7	H5	109.811	C4	C7	H6	109.811
C4	C7	C10	111.962	H5	C7	H6	106.556
H5	C7	C10	109.275	H6	C7	C10	109.275
C7	C10	H8	110.599	C7	C10	H9	110.599
C7	C10	S12	109.562	H8	C10	H9	108.692
H8	C10	S12	108.669	H9	C10	S12	108.669
C10	S12	H11	96.769

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

using model chemistry: BLYP/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	0.105
2	H	0.104
3	H	0.104
4	C	-0.348
5	H	0.100
6	H	0.100
7	C	-0.118
8	H	0.111
9	H	0.111
10	C	-0.133
11	H	0.141
12	S	-0.277

	x	y	z	Total
	1.399	1.033	0.000	1.739
CHELPG
AIM
ESP

	x	y	z
x	10.050	-0.294	0.000
y	-0.294	7.112	0.000
z	0.000	0.000	6.475

<r²>	161.322
(<r²>)^1/2	12.701

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

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

States and conformations

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