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	hartrees
Energy at 0K	-490.320615
Energy at 298.15K	-490.324574
HF Energy	-490.320615
Nuclear repulsion energy	93.376970

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'	3687	3687	55.45	86.48	0.65	0.79
2	A'	3561	3561	84.89	127.30	0.16	0.27
3	A'	3182	3182	12.43	103.54	0.35	0.52
4	A'	1711	1711	155.66	6.48	0.75	0.86
5	A'	1502	1502	159.96	3.98	0.16	0.27
6	A'	1368	1368	126.70	5.73	0.32	0.48
7	A'	1187	1187	23.60	10.38	0.56	0.72
8	A'	852	852	22.26	12.57	0.31	0.47
9	A'	436	436	3.07	5.84	0.66	0.79
10	A"	1008	1008	31.12	1.09	0.75	0.86
11	A"	750	750	229.76	0.73	0.75	0.86
12	A"	582	582	116.48	0.83	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.665
S2	-0.772	-0.837
N3	1.322	0.855
H4	-0.579	1.586
H5	1.941	0.051
H6	1.730	1.782

	C1	S2	N3	H4	H5	H6
C1		1.6888	1.3359	1.0880	2.0356	2.0592
S2	1.6888		2.6924	2.4308	2.8541	3.6219
N3	1.3359	2.6924		2.0373	1.0146	1.0125
H4	1.0880	2.4308	2.0373		2.9509	2.3176
H5	2.0356	2.8541	1.0146	2.9509		1.7439
H6	2.0592	3.6219	1.0125	2.3176	1.7439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.373	C1	N3	H6	121.925
S2	C1	N3	125.373	S2	C1	H4	120.639
H5	N3	H6	118.702

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: wB97X-D/3-21G

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	-0.274
2	S	-0.003
3	N	-0.707
4	H	0.262
5	H	0.368
6	H	0.354

	x	y	z	Total
	3.728	3.777	0.000	5.307
CHELPG
AIM
ESP

	x	y	z
x	5.260	2.233	0.000
y	2.233	6.042	0.000
z	0.000	0.000	1.673

<r²>	68.460
(<r²>)^1/2	8.274

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)