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	hartrees
Energy at 0K	-492.645502
Energy at 298.15K	-492.649249
HF Energy	-492.645502
Nuclear repulsion energy	94.491983

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'	3729	3588	46.67	100.26	0.58	0.73
2	A'	3581	3446	50.50	228.92	0.11	0.20
3	A'	3119	3001	22.45	151.72	0.32	0.48
4	A'	1638	1576	219.47	3.70	0.60	0.75
5	A'	1463	1408	192.55	4.52	0.26	0.42
6	A'	1324	1274	82.79	4.87	0.61	0.75
7	A'	1138	1095	20.87	10.86	0.19	0.32
8	A'	898	864	15.43	19.76	0.10	0.19
9	A'	433	416	2.30	2.37	0.33	0.49
10	A"	960	923	29.81	1.52	0.75	0.86
11	A"	633	609	3.81	0.15	0.75	0.86
12	A"	385	371	171.64	0.10	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.642
S2	-0.775	-0.809
N3	1.328	0.821
H4	-0.559	1.588
H5	1.935	0.012
H6	1.736	1.743

	C1	S2	N3	H4	H5	H6
C1		1.6449	1.3396	1.0986	2.0345	2.0557
S2	1.6449		2.6603	2.4063	2.8317	3.5802
N3	1.3396	2.6603		2.0365	1.0108	1.0087
H4	1.0986	2.4063	2.0365		2.9495	2.3002
H5	2.0345	2.8317	1.0108	2.9495		1.7418
H6	2.0557	3.5802	1.0087	2.3002	1.7418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.248	C1	N3	H6	121.556
S2	C1	N3	125.787	S2	C1	H4	121.304
H5	N3	H6	119.196

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: HSEh1PBE/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	0.422
2	S	-0.103
3	N	0.073
4	H	-0.326
5	H	-0.036
6	H	-0.029

	x	y	z	Total
	3.215	3.127	0.000	4.484
CHELPG
AIM
ESP

	x	y	z
x	8.135	1.864	0.000
y	1.864	8.062	0.000
z	0.000	0.000	4.859

<r²>	67.501
(<r²>)^1/2	8.216

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)