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	hartrees
Energy at 0K	-492.634637
Energy at 298.15K	-492.638387
HF Energy	-492.634637
Nuclear repulsion energy	94.754103

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'	3737	3585	49.58	104.05	0.62	0.77
2	A'	3598	3452	62.38	184.32	0.16	0.27
3	A'	3113	2986	26.91	138.53	0.34	0.51
4	A'	1650	1583	218.53	3.80	0.62	0.76
5	A'	1480	1420	192.61	0.76	0.06	0.11
6	A'	1340	1285	100.04	2.39	0.59	0.74
7	A'	1150	1104	23.66	10.95	0.45	0.62
8	A'	899	862	18.35	14.82	0.23	0.37
9	A'	438	420	1.87	3.71	0.74	0.85
10	A"	967	928	34.14	0.70	0.75	0.86
11	A"	638	612	7.98	1.38	0.75	0.86
12	A"	381	365	209.03	0.76	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.637
S2	-0.772	-0.810
N3	1.322	0.826
H4	-0.563	1.574
H5	1.935	0.026
H6	1.722	1.749

	C1	S2	N3	H4	H5	H6
C1		1.6396	1.3351	1.0929	2.0295	2.0496
S2	1.6396		2.6565	2.3927	2.8327	3.5727
N3	1.3351	2.6565		2.0275	1.0085	1.0062
H4	1.0929	2.3927	2.0275		2.9389	2.2912
H5	2.0295	2.8327	1.0085	2.9389		1.7369
H6	2.0496	3.5727	1.0062	2.2912	1.7369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.333	C1	N3	H6	121.558
S2	C1	N3	126.207	S2	C1	H4	120.929
H5	N3	H6	119.109

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: PBE1PBE/6-311G**

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	-0.108
2	S	-0.175
3	N	-0.367
4	H	0.147
5	H	0.262
6	H	0.241

	x	y	z	Total
	3.403	3.274	0.000	4.722
CHELPG
AIM
ESP

	x	y	z
x	6.359	2.310	0.000
y	2.310	6.816	0.000
z	0.000	0.000	2.556

<r²>	67.201
(<r²>)^1/2	8.198

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)