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	hartrees
Energy at 0K	-517.234891
Energy at 298.15K	-517.243321
Nuclear repulsion energy	162.594752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3001	30.82
2	A'	3076	2942	41.59
3	A'	3059	2927	8.14
4	A'	3054	2922	21.40
5	A'	2713	2595	25.08
6	A'	1532	1466	5.22
7	A'	1518	1453	0.93
8	A'	1512	1446	3.53
9	A'	1435	1373	2.34
10	A'	1394	1334	5.43
11	A'	1289	1233	32.70
12	A'	1147	1098	5.76
13	A'	1066	1020	0.09
14	A'	947	906	2.57
15	A'	862	824	3.42
16	A'	746	714	2.63
17	A'	353	337	0.55
18	A'	221	212	2.56
19	A"	3138	3002	57.12
20	A"	3125	2990	4.02
21	A"	3095	2961	1.28
22	A"	1523	1457	8.49
23	A"	1339	1281	0.01
24	A"	1259	1204	0.42
25	A"	1083	1036	3.14
26	A"	879	841	0.00
27	A"	758	725	4.64
28	A"	234	224	0.69
29	A"	187	178	19.89
30	A"	108	103	4.45

Atom	x (Å)	y (Å)	z (Å)
H1	3.062	-1.070	0.000
H2	2.649	0.405	0.886
H3	2.649	0.405	-0.886
C4	2.405	-0.194	0.000
H5	0.725	-1.233	0.880
H6	0.725	-1.233	-0.880
C7	0.935	-0.612	0.000
H8	0.178	1.210	0.888
H9	0.178	1.210	-0.888
C10	0.000	0.594	0.000
H11	-2.316	1.241	0.000
S12	-1.743	0.021	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7696	1.7696	1.0954	2.5023	2.5023	2.1752	3.7816	3.7816	3.4848	5.8537	4.9274
H2	1.7696		1.7712	1.0966	2.5270	3.0827	2.1806	2.5980	3.1457	2.7993	5.1123	4.4969
H3	1.7696	1.7712		1.0966	3.0827	2.5270	2.1806	3.1457	2.5980	2.7993	5.1123	4.4969
C4	1.0954	1.0966	1.0966		2.1625	2.1625	1.5278	2.7775	2.7775	2.5304	4.9342	4.1535
H5	2.5023	2.5270	3.0827	2.1625		1.7598	1.0975	2.5037	3.0650	2.1540	4.0184	2.9053
H6	2.5023	3.0827	2.5270	2.1625	1.7598		1.0975	3.0650	2.5037	2.1540	4.0184	2.9053
C7	2.1752	2.1806	2.1806	1.5278	1.0975	1.0975		2.1636	2.1636	1.5263	3.7427	2.7524
H8	3.7816	2.5980	3.1457	2.7775	2.5037	3.0650	2.1636		1.7762	1.0953	2.6484	2.4279
H9	3.7816	3.1457	2.5980	2.7775	3.0650	2.5037	2.1636	1.7762		1.0953	2.6484	2.4279
C10	3.4848	2.7993	2.7993	2.5304	2.1540	2.1540	1.5263	1.0953	1.0953		2.4050	1.8350
H11	5.8537	5.1123	5.1123	4.9342	4.0184	4.0184	3.7427	2.6484	2.6484	2.4050		1.3478
S12	4.9274	4.4969	4.4969	4.1535	2.9053	2.9053	2.7524	2.4279	2.4279	1.8350	1.3478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.663	H1	C4	H3	107.663
H1	C4	C7	110.965	H2	C4	H3	107.723
H2	C4	C7	111.325	H3	C4	C7	111.325
C4	C7	H5	109.836	C4	C7	H6	109.836
C4	C7	C10	111.896	H5	C7	H6	106.593
H5	C7	C10	109.267	H6	C7	C10	109.267
C7	C10	H8	110.145	C7	C10	H9	110.145
C7	C10	S12	109.599	H8	C10	H9	108.348
H8	C10	S12	109.290	H9	C10	S12	109.290
C10	S12	H11	96.969

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.177	0.120
2	H	0.170	0.133
3	H	0.170	0.133
4	C	-0.511	-0.505
5	H	0.182	0.045
6	H	0.182	0.045
7	C	-0.320	0.209
8	H	0.197	0.147
9	H	0.197	0.147
10	C	-0.457	-0.331
11	H	0.102	0.215
12	S	-0.089	-0.358

	x	y	z	Total
	1.388	1.202	0.000	1.836
CHELPG
AIM
ESP	1.423	1.241	0.000	1.888

<r²>	157.965
(<r²>)^1/2	12.568

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

using model chemistry: B3PW91/6-31G*

States and conformations

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