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	hartrees
Energy at 0K	-492.834407
Energy at 298.15K	-492.838175
HF Energy	-492.834407
Nuclear repulsion energy	94.418540

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'	3746	3586	52.32	74.93	0.59	0.75
2	A'	3599	3445	62.90	173.26	0.10	0.18
3	A'	3130	2997	18.15	124.64	0.32	0.49
4	A'	1648	1577	220.05	3.15	0.61	0.76
5	A'	1469	1407	199.27	3.74	0.26	0.41
6	A'	1325	1268	116.05	4.60	0.51	0.68
7	A'	1147	1098	24.46	9.14	0.16	0.28
8	A'	898	860	19.09	22.81	0.11	0.19
9	A'	437	419	2.15	2.84	0.33	0.50
10	A"	971	930	28.84	1.40	0.75	0.86
11	A"	633	606	4.99	0.07	0.75	0.86
12	A"	399	382	178.74	0.07	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.643
S2	-0.776	-0.809
N3	1.329	0.820
H4	-0.559	1.588
H5	1.937	0.013
H6	1.738	1.742

	C1	S2	N3	H4	H5	H6
C1		1.6465	1.3412	1.0975	2.0370	2.0565
S2	1.6465		2.6626	2.4065	2.8351	3.5820
N3	1.3412	2.6626		2.0380	1.0107	1.0083
H4	1.0975	2.4065	2.0380		2.9511	2.3019
H5	2.0370	2.8351	1.0107	2.9511		1.7408
H6	2.0565	3.5820	1.0083	2.3019	1.7408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.355	C1	N3	H6	121.510
S2	C1	N3	125.733	S2	C1	H4	121.268
H5	N3	H6	119.135

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: wB97X-D/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	0.419
2	S	-0.130
3	N	0.096
4	H	-0.327
5	H	-0.033
6	H	-0.024

	x	y	z	Total
	3.275	3.239	0.000	4.606
CHELPG
AIM
ESP

	x	y	z
x	8.005	1.853	0.000
y	1.853	7.935	0.000
z	0.000	0.000	4.857

<r²>	67.544
(<r²>)^1/2	8.219

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)