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	hartrees
Energy at 0K	-31.920856
Energy at 298.15K	-31.929218
Nuclear repulsion energy	70.910546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3083	2989	53.32
2	A'	3037	2944	55.26
3	A'	3020	2928	10.13
4	A'	3011	2919	32.51
5	A'	2628	2548	19.10
6	A'	1520	1473	5.13
7	A'	1504	1458	0.38
8	A'	1496	1450	3.15
9	A'	1418	1374	1.89
10	A'	1374	1332	4.25
11	A'	1266	1227	41.71
12	A'	1124	1090	4.51
13	A'	1028	996	0.01
14	A'	926	898	1.78
15	A'	839	814	2.93
16	A'	718	696	3.68
17	A'	344	333	0.56
18	A'	219	212	2.25
19	A"	3096	3002	75.45
20	A"	3077	2983	22.76
21	A"	3050	2957	0.66
22	A"	1510	1464	8.21
23	A"	1323	1282	0.11
24	A"	1240	1202	0.91
25	A"	1058	1026	2.84
26	A"	863	837	0.08
27	A"	745	722	3.45
28	A"	235	228	0.25
29	A"	179	174	16.01
30	A"	100	96	3.62

Atom	x (Å)	y (Å)	z (Å)
H1	1.570	-2.416	0.000
H2	2.080	-0.968	0.887
H3	2.080	-0.968	-0.887
C4	1.536	-1.319	0.000
H5	-0.451	-1.204	0.882
H6	-0.451	-1.204	-0.882
C7	0.075	-0.814	0.000
H8	0.493	1.132	0.891
H9	0.493	1.132	-0.891
C10	0.000	0.725	0.000
H11	-1.551	2.595	0.000
S12	-1.785	1.256	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7731	1.7731	1.0976	2.5165	2.5165	2.1909	3.8128	3.8128	3.5113	5.9033	4.9737
H2	1.7731		1.7749	1.0985	2.5426	3.0977	2.1978	2.6319	3.1762	2.8250	5.1639	4.5466
H3	1.7731	1.7749		1.0985	3.0977	2.5426	2.1978	3.1762	2.6319	2.8250	5.1639	4.5466
C4	1.0976	1.0985	1.0985		2.1774	2.1774	1.5453	2.8081	2.8081	2.5565	4.9846	4.2020
H5	2.5165	2.5426	3.0977	2.1774		1.7639	1.0990	2.5197	3.0807	2.1687	4.0523	2.9339
H6	2.5165	3.0977	2.5426	2.1774	1.7639		1.0990	3.0807	2.5197	2.1687	4.0523	2.9339
C7	2.1909	2.1978	2.1978	1.5453	1.0990	1.0990		2.1803	2.1803	1.5408	3.7771	2.7830
H8	3.8128	2.6319	3.1762	2.8081	2.5197	3.0807	2.1803		1.7812	1.0963	2.6669	2.4492
H9	3.8128	3.1762	2.6319	2.8081	3.0807	2.5197	2.1803	1.7812		1.0963	2.6669	2.4492
C10	3.5113	2.8250	2.8250	2.5565	2.1687	2.1687	1.5408	1.0963	1.0963		2.4295	1.8622
H11	5.9033	5.1639	5.1639	4.9846	4.0523	4.0523	3.7771	2.6669	2.6669	2.4295		1.3597
S12	4.9737	4.5466	4.5466	4.2020	2.9339	2.9339	2.7830	2.4492	2.4492	1.8622	1.3597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.684	H1	C4	H3	107.684
H1	C4	C7	110.847	H2	C4	H3	107.775
H2	C4	C7	111.340	H3	C4	C7	111.340
C4	C7	H5	109.706	C4	C7	H6	109.706
C4	C7	C10	111.869	H5	C7	H6	106.749
H5	C7	C10	109.338	H6	C7	C10	109.338
C7	C10	H8	110.401	C7	C10	H9	110.401
C7	C10	S12	109.374	H8	C10	H9	108.647
H8	C10	S12	108.993	H9	C10	S12	108.993
C10	S12	H11	96.644

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

using model chemistry: B3LYP/CEP-121G*

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	0.177
2	H	0.158
3	H	0.158
4	C	-0.525
5	H	0.166
6	H	0.166
7	C	-0.262
8	H	0.178
9	H	0.178
10	C	-0.369
11	H	0.102
12	S	-0.129

	x	y	z	Total
	1.722	0.127	0.000	1.726
CHELPG
AIM
ESP

	x	y	z
x	9.209	-1.460	0.000
y	-1.460	8.675	0.000
z	0.000	0.000	6.691

<r²>	110.211
(<r²>)^1/2	10.498

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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