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	hartrees
Energy at 0K	-490.422906
Energy at 298.15K	-490.426754
HF Energy	-490.422906
Nuclear repulsion energy	93.763283

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'	3558	3558	25.19	117.10	0.66	0.79
2	A'	3420	3420	31.47	217.78	0.17	0.29
3	A'	3031	3031	37.69	128.66	0.33	0.50
4	A'	1652	1652	115.31	7.47	0.74	0.85
5	A'	1450	1450	129.47	5.04	0.28	0.44
6	A'	1298	1298	135.55	4.79	0.57	0.72
7	A'	1158	1158	11.03	12.92	0.48	0.65
8	A'	868	868	9.07	11.21	0.28	0.44
9	A'	433	433	2.68	3.90	0.67	0.80
10	A"	948	948	33.39	0.78	0.75	0.86
11	A"	671	671	94.54	1.85	0.75	0.86
12	A"	508	508	200.87	1.30	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.643
S2	-0.787	-0.809
N3	1.346	0.820
H4	-0.547	1.595
H5	1.956	0.002
H6	1.765	1.749

	C1	S2	N3	H4	H5	H6
C1		1.6514	1.3575	1.0980	2.0582	2.0835
S2	1.6514		2.6842	2.4155	2.8607	3.6139
N3	1.3575	2.6842		2.0454	1.0206	1.0192
H4	1.0980	2.4155	2.0454		2.9669	2.3179
H5	2.0582	2.8607	1.0206	2.9669		1.7574
H6	2.0835	3.6139	1.0192	2.3179	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.198	C1	N3	H6	121.825
S2	C1	N3	125.988	S2	C1	H4	121.630
H5	N3	H6	118.978

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B97D3/3-21G*

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	-0.095
2	S	-0.125
3	N	-0.675
4	H	0.225
5	H	0.342
6	H	0.328

	x	y	z	Total
	3.444	3.135	0.000	4.657
CHELPG
AIM
ESP

	x	y	z
x	5.788	2.127	0.000
y	2.127	6.125	0.000
z	0.000	0.000	1.944

<r²>	67.814
(<r²>)^1/2	8.235

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B97D3/3-21G*

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)