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	hartrees
Energy at 0K	-517.058357
Energy at 298.15K	-517.066819
HF Energy	-517.058357
Nuclear repulsion energy	162.958648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3001	29.17
2	A'	3078	2939	39.16
3	A'	3062	2923	8.65
4	A'	3055	2917	25.65
5	A'	2741	2618	11.85
6	A'	1509	1440	7.78
7	A'	1496	1428	1.80
8	A'	1489	1422	2.99
9	A'	1416	1352	3.36
10	A'	1382	1320	7.33
11	A'	1278	1220	29.97
12	A'	1145	1093	5.64
13	A'	1070	1022	0.03
14	A'	944	901	2.23
15	A'	867	828	4.18
16	A'	752	718	1.65
17	A'	357	341	0.56
18	A'	223	213	2.58
19	A"	3143	3001	44.86
20	A"	3131	2989	7.24
21	A"	3101	2961	1.30
22	A"	1499	1432	10.87
23	A"	1327	1267	0.03
24	A"	1246	1190	0.76
25	A"	1074	1026	3.16
26	A"	873	833	0.00
27	A"	755	721	3.79
28	A"	234	223	0.61
29	A"	192	183	19.18
30	A"	108	104	3.73

Atom	x (Å)	y (Å)	z (Å)
H1	2.934	-1.252	0.000
H2	2.629	0.248	0.885
H3	2.629	0.248	-0.885
C4	2.344	-0.331	0.000
H5	0.581	-1.231	0.880
H6	0.581	-1.231	-0.880
C7	0.850	-0.636	0.000
H8	0.241	1.232	0.887
H9	0.241	1.232	-0.887
C10	0.000	0.628	0.000
H11	-2.248	1.074	0.000
S12	-1.672	0.107	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7673	1.7673	1.0935	2.5118	2.5118	2.1735	3.7691	3.7691	3.4844	5.6800	4.8022
H2	1.7673		1.7697	1.0949	2.5258	3.0812	2.1750	2.5833	3.1324	2.8001	5.0254	4.3935
H3	1.7673	1.7697		1.0949	3.0812	2.5258	2.1750	3.1324	2.5833	2.8001	5.0254	4.3935
C4	1.0935	1.0949	1.0949		2.1660	2.1660	1.5254	2.7661	2.7661	2.5326	4.8023	4.0399
H5	2.5118	2.5258	3.0812	2.1660		1.7597	1.0955	2.4859	3.0497	2.1372	3.7540	2.7644
H6	2.5118	3.0812	2.5258	2.1660	1.7597		1.0955	3.0497	2.4859	2.1372	3.7540	2.7644
C7	2.1735	2.1750	2.1750	1.5254	1.0955	1.0955		2.1550	2.1550	1.5228	3.5382	2.6287
H8	3.7691	2.5833	3.1324	2.7661	2.4859	3.0497	2.1550		1.7736	1.0994	2.6468	2.3894
H9	3.7691	3.1324	2.5833	2.7661	3.0497	2.4859	2.1550	1.7736		1.0994	2.6468	2.3894
C10	3.4844	2.8001	2.8001	2.5326	2.1372	2.1372	1.5228	1.0994	1.0994		2.2919	1.7512
H11	5.6800	5.0254	5.0254	4.8023	3.7540	3.7540	3.5382	2.6468	2.6468	2.2919		1.1255
S12	4.8022	4.3935	4.3935	4.0399	2.7644	2.7644	2.6287	2.3894	2.3894	1.7512	1.1255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.718	H1	C4	H3	107.718
H1	C4	C7	111.109	H2	C4	H3	107.834
H2	C4	C7	111.149	H3	C4	C7	111.149
C4	C7	H5	110.394	C4	C7	H6	110.394
C4	C7	C10	112.375	H5	C7	H6	106.862
H5	C7	C10	108.313	H6	C7	C10	108.313
C7	C10	H8	109.478	C7	C10	H9	109.478
C7	C10	S12	106.607	H8	C10	H9	107.535
H8	C10	S12	111.861	H9	C10	S12	111.861
C10	S12	H11	103.486

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

using model chemistry: HSEh1PBE/6-31+G**

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	0.173
2	H	0.166
3	H	0.166
4	C	-0.596
5	H	0.180
6	H	0.180
7	C	-0.175
8	H	0.196
9	H	0.196
10	C	-0.470
11	H	0.073
12	S	-0.087

	x	y	z	Total
	1.382	1.193	0.000	1.826
CHELPG
AIM
ESP

	x	y	z
x	10.031	-0.171	0.000
y	-0.171	7.364	0.000
z	0.000	0.000	7.145

<r²>	157.699
(<r²>)^1/2	12.558

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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