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	hartrees
Energy at 0K	-492.905133
Energy at 298.15K	-492.908866
HF Energy	-492.905133
Nuclear repulsion energy	95.260280

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'	3741	3741	48.72	93.52	0.60	0.75
2	A'	3601	3601	53.96	185.98	0.13	0.23
3	A'	3113	3113	25.56	142.98	0.30	0.46
4	A'	1640	1640	206.95	3.71	0.73	0.84
5	A'	1474	1474	180.70	0.56	0.71	0.83
6	A'	1327	1327	104.99	2.87	0.63	0.77
7	A'	1146	1146	21.25	9.68	0.33	0.49
8	A'	904	904	13.66	14.22	0.18	0.31
9	A'	432	432	2.15	3.39	0.58	0.74
10	A"	972	972	24.72	1.35	0.75	0.86
11	A"	641	641	5.47	0.92	0.75	0.86
12	A"	372	372	173.99	0.60	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.633
S2	-0.772	-0.798
N3	1.322	0.810
H4	-0.548	1.573
H5	1.924	0.006
H6	1.730	1.725

	C1	S2	N3	H4	H5	H6
C1		1.6266	1.3337	1.0882	2.0234	2.0462
S2	1.6266		2.6408	2.3824	2.8139	3.5543
N3	1.3337	2.6408		2.0194	1.0043	1.0021
H4	1.0882	2.3824	2.0194		2.9265	2.2831
H5	2.0234	2.8139	1.0043	2.9265		1.7297
H6	2.0462	3.5543	1.0021	2.2831	1.7297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.199	C1	N3	H6	121.688
S2	C1	N3	125.984	S2	C1	H4	121.423
H5	N3	H6	119.113

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B1B95/Def2TZVPP

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	0.048
2	S	-0.286
3	N	-0.232
4	H	0.103
5	H	0.186
6	H	0.180

	x	y	z	Total
	3.167	2.992	0.000	4.357
CHELPG
AIM
ESP

	x	y	z
x	7.043	1.975	0.000
y	1.975	7.219	0.000
z	0.000	0.000	3.785

<r²>	66.399
(<r²>)^1/2	8.149

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B1B95/Def2TZVPP

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)