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	hartrees
Energy at 0K	-492.830923
Energy at 298.15K	-492.834575
HF Energy	-492.830923
Nuclear repulsion energy	93.838112

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'	3624	3624	26.81	141.27	0.58	0.74
2	A'	3477	3477	21.80	331.57	0.13	0.23
3	A'	3035	3035	35.88	179.63	0.33	0.50
4	A'	1598	1598	167.09	5.25	0.62	0.77
5	A'	1416	1416	164.71	5.15	0.17	0.30
6	A'	1283	1283	99.97	6.35	0.74	0.85
7	A'	1112	1112	15.44	11.55	0.21	0.35
8	A'	864	864	11.99	18.38	0.11	0.20
9	A'	424	424	2.22	2.26	0.31	0.48
10	A"	920	920	31.95	1.77	0.75	0.86
11	A"	611	611	1.46	0.27	0.75	0.86
12	A"	339	339	159.71	0.43	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.646
S2	-0.783	-0.812
N3	1.340	0.822
H4	-0.553	1.601
H5	1.949	0.010
H6	1.755	1.747

	C1	S2	N3	H4	H5	H6
C1		1.6554	1.3520	1.1028	2.0504	2.0714
S2	1.6554		2.6799	2.4235	2.8535	3.6043
N3	1.3520	2.6799		2.0471	1.0151	1.0133
H4	1.1028	2.4235	2.0471		2.9649	2.3123
H5	2.0504	2.8535	1.0151	2.9649		1.7480
H6	2.0714	3.6043	1.0133	2.3123	1.7480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.363	C1	N3	H6	121.604
S2	C1	N3	125.723	S2	C1	H4	121.665
H5	N3	H6	119.032

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B97D3/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	0.495
2	S	-0.136
3	N	0.146
4	H	-0.397
5	H	-0.058
6	H	-0.050

	x	y	z	Total
	3.158	2.997	0.000	4.354
CHELPG
AIM
ESP

	x	y	z
x	8.617	1.965	0.000
y	1.965	8.448	0.000
z	0.000	0.000	5.010

<r²>	68.293
(<r²>)^1/2	8.264

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)