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	hartrees
Energy at 0K	-492.851539
Energy at 298.15K	-492.855199
HF Energy	-492.851539
Nuclear repulsion energy	94.090157

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'	3629	3577	29.19	137.14	0.61	0.76
2	A'	3491	3440	25.68	291.75	0.16	0.27
3	A'	3029	2985	39.01	172.59	0.32	0.48
4	A'	1608	1585	157.43	5.56	0.69	0.81
5	A'	1428	1407	150.73	0.34	0.24	0.39
6	A'	1286	1267	120.95	3.38	0.73	0.84
7	A'	1123	1107	16.64	11.91	0.43	0.61
8	A'	861	849	11.67	12.33	0.22	0.36
9	A'	427	421	1.93	4.41	0.72	0.83
10	A"	924	911	32.74	2.17	0.75	0.86
11	A"	615	606	3.54	1.39	0.75	0.86
12	A"	343	338	189.25	1.53	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.643
S2	-0.780	-0.812
N3	1.335	0.825
H4	-0.552	1.590
H5	1.946	0.018
H6	1.745	1.749

	C1	S2	N3	H4	H5	H6
C1		1.6513	1.3478	1.0958	2.0440	2.0655
S2	1.6513		2.6753	2.4129	2.8501	3.5963
N3	1.3478	2.6753		2.0362	1.0120	1.0102
H4	1.0958	2.4129	2.0362		2.9512	2.3019
H5	2.0440	2.8501	1.0120	2.9512		1.7421
H6	2.0655	3.5963	1.0102	2.3019	1.7421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.358	C1	N3	H6	121.664
S2	C1	N3	125.960	S2	C1	H4	121.571
H5	N3	H6	118.978

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B97D3/TZVP

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	-0.088
2	S	-0.211
3	N	-0.292
4	H	0.123
5	H	0.237
6	H	0.232

	x	y	z	Total
	3.229	2.998	0.000	4.406
CHELPG
AIM
ESP

	x	y	z
x	6.998	2.276	0.000
y	2.276	7.343	0.000
z	0.000	0.000	3.290

<r²>	67.820
(<r²>)^1/2	8.235

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)