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	hartrees
Energy at 0K	-492.579733
Energy at 298.15K	-492.583453
HF Energy	-492.579733
Nuclear repulsion energy	94.630377

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'	3738	3563	49.38	96.47	0.63	0.78
2	A'	3605	3436	61.49	163.54	0.15	0.26
3	A'	3141	2994	25.80	125.77	0.33	0.50
4	A'	1676	1597	212.77	4.70	0.73	0.84
5	A'	1498	1428	185.96	2.05	0.19	0.32
6	A'	1353	1290	88.62	4.06	0.66	0.79
7	A'	1161	1107	22.32	12.74	0.43	0.60
8	A'	904	862	15.94	13.03	0.25	0.40
9	A'	439	418	2.43	3.86	0.66	0.80
10	A"	974	928	27.83	0.96	0.75	0.86
11	A"	643	613	10.36	1.19	0.75	0.86
12	A"	353	336	240.01	0.42	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.639
S2	-0.775	-0.808
N3	1.325	0.821
H4	-0.553	1.584
H5	1.936	0.016
H6	1.737	1.742

	C1	S2	N3	H4	H5	H6
C1		1.6414	1.3376	1.0942	2.0339	2.0573
S2	1.6414		2.6577	2.4019	2.8332	3.5791
N3	1.3376	2.6577		2.0266	1.0109	1.0088
H4	1.0942	2.4019	2.0266		2.9413	2.2947
H5	2.0339	2.8332	1.0109	2.9413		1.7379
H6	2.0573	3.5791	1.0088	2.2947	1.7379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.361	C1	N3	H6	121.895
S2	C1	N3	125.984	S2	C1	H4	121.509
H5	N3	H6	118.744

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: PBE1PBE/6-31G**

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	-0.073
2	S	-0.205
3	N	-0.681
4	H	0.205
5	H	0.383
6	H	0.371

	x	y	z	Total
	3.434	3.288	0.000	4.754
CHELPG
AIM
ESP

	x	y	z
x	6.053	2.132	0.000
y	2.132	6.445	0.000
z	0.000	0.000	2.398

<r²>	66.963
(<r²>)^1/2	8.183

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)