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	hartrees
Energy at 0K	-492.621116
Energy at 298.15K	-492.624862
HF Energy	-492.621116
Nuclear repulsion energy	94.505703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3733	3589	48.19	96.68	0.58	0.74
2	A'	3585	3447	52.96	222.02	0.11	0.19
3	A'	3122	3002	21.40	148.16	0.32	0.48
4	A'	1638	1575	222.77	3.56	0.60	0.75
5	A'	1465	1408	192.71	4.51	0.27	0.42
6	A'	1325	1274	81.44	4.79	0.59	0.74
7	A'	1138	1094	21.12	10.65	0.19	0.31
8	A'	899	865	15.27	19.83	0.10	0.19
9	A'	432	416	2.31	2.38	0.33	0.50
10	A"	960	923	29.85	1.48	0.75	0.86
11	A"	633	609	3.74	0.15	0.75	0.86
12	A"	384	369	172.29	0.09	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.642
S2	-0.775	-0.808
N3	1.328	0.820
H4	-0.559	1.588
H5	1.935	0.012
H6	1.736	1.743

	C1	S2	N3	H4	H5	H6
C1		1.6444	1.3395	1.0987	2.0346	2.0556
S2	1.6444		2.6599	2.4059	2.8317	3.5798
N3	1.3395	2.6599		2.0364	1.0109	1.0087
H4	1.0987	2.4059	2.0364		2.9496	2.2999
H5	2.0346	2.8317	1.0109	2.9496		1.7419
H6	2.0556	3.5798	1.0087	2.2999	1.7419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.255	C1	N3	H6	121.546
S2	C1	N3	125.798	S2	C1	H4	121.298
H5	N3	H6	119.198

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	C	0.416
2	S	-0.098
3	N	0.047
4	H	-0.311
5	H	-0.031
6	H	-0.023

	x	y	z	Total
	3.221	3.133	0.000	4.493
CHELPG
AIM
ESP

	x	y	z
x	8.107	1.860	0.000
y	1.860	8.030	0.000
z	0.000	0.000	4.843

<r²>	67.479
(<r²>)^1/2	8.215

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)