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	hartrees
Energy at 0K	-31.864502
Energy at 298.15K	-31.872839
Nuclear repulsion energy	70.262913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	2994	59.28
2	A'	3026	2949	45.50
3	A'	3001	2925	14.75
4	A'	2981	2905	42.70
5	A'	2471	2408	42.48
6	A'	1533	1494	8.26
7	A'	1519	1480	2.11
8	A'	1498	1460	2.24
9	A'	1431	1394	6.10
10	A'	1376	1341	3.18
11	A'	1275	1242	41.00
12	A'	1133	1104	6.52
13	A'	1042	1015	0.31
14	A'	923	900	3.87
15	A'	810	789	4.71
16	A'	684	667	6.79
17	A'	339	331	1.20
18	A'	215	209	3.42
19	A"	3103	3024	60.74
20	A"	3069	2991	47.44
21	A"	3040	2963	0.14
22	A"	1522	1483	9.74
23	A"	1323	1290	0.06
24	A"	1247	1215	0.39
25	A"	1060	1033	2.66
26	A"	875	853	0.01
27	A"	762	742	5.54
28	A"	231	225	0.07
29	A"	158	154	22.00
30	A"	98	95	4.87

Atom	x (Å)	y (Å)	z (Å)
H1	1.648	-2.384	0.000
H2	2.124	-0.923	0.889
H3	2.124	-0.923	-0.889
C4	1.590	-1.288	0.000
H5	-0.407	-1.220	0.883
H6	-0.407	-1.220	-0.883
C7	0.110	-0.818	0.000
H8	0.465	1.152	0.895
H9	0.465	1.152	-0.895
C10	0.000	0.722	0.000
H11	-1.661	2.597	0.000
S12	-1.858	1.217	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7754	1.7754	1.0981	2.5216	2.5216	2.1953	3.8345	3.8345	3.5167	5.9799	5.0262
H2	1.7754		1.7774	1.0991	2.5479	3.1033	2.2038	2.6565	3.1996	2.8298	5.2443	4.6071
H3	1.7754	1.7774		1.0991	3.1033	2.5479	2.2038	3.1996	2.6565	2.8298	5.2443	4.6071
C4	1.0981	1.0991	1.0991		2.1842	2.1842	1.5527	2.8315	2.8315	2.5629	5.0653	4.2618
H5	2.5216	2.5479	3.1033	2.1842		1.7660	1.0991	2.5261	3.0889	2.1716	4.1128	2.9704
H6	2.5216	3.1033	2.5479	2.1842	1.7660		1.0991	3.0889	2.5261	2.1716	4.1128	2.9704
C7	2.1953	2.2038	2.2038	1.5527	1.0991	1.0991		2.1919	2.1919	1.5441	3.8463	2.8309
H8	3.8345	2.6565	3.1996	2.8315	2.5261	3.0889	2.1919		1.7893	1.0956	2.7216	2.4898
H9	3.8345	3.1996	2.6565	2.8315	3.0889	2.5261	2.1919	1.7893		1.0956	2.7216	2.4898
C10	3.5167	2.8298	2.8298	2.5629	2.1716	2.1716	1.5441	1.0956	1.0956		2.5044	1.9228
H11	5.9799	5.2443	5.2443	5.0653	4.1128	4.1128	3.8463	2.7216	2.7216	2.5044		1.3932
S12	5.0262	4.6071	4.6071	4.2618	2.9704	2.9704	2.8309	2.4898	2.4898	1.9228	1.3932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.805	H1	C4	H3	107.805
H1	C4	C7	110.655	H2	C4	H3	107.910
H2	C4	C7	111.257	H3	C4	C7	111.257
C4	C7	H5	109.720	C4	C7	H6	109.720
C4	C7	C10	111.704	H5	C7	H6	106.907
H5	C7	C10	109.335	H6	C7	C10	109.335
C7	C10	H8	111.136	C7	C10	H9	111.136
C7	C10	S12	108.996	H8	C10	H9	109.480
H8	C10	S12	107.992	H9	C10	S12	107.992
C10	S12	H11	96.794

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	0.157
2	H	0.144
3	H	0.144
4	C	-0.472
5	H	0.150
6	H	0.150
7	C	-0.175
8	H	0.176
9	H	0.176
10	C	-0.536
11	H	0.040
12	S	0.047

	x	y	z	Total
	2.007	0.288	0.000	2.027
CHELPG
AIM
ESP

	x	y	z
x	9.303	-1.520	0.000
y	-1.520	8.598	0.000
z	0.000	0.000	6.324

<r²>	112.515
(<r²>)^1/2	10.607

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)