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	hartrees
Energy at 0K	-492.699427
Energy at 298.15K	-492.703115
HF Energy	-492.519042
Nuclear repulsion energy	94.648685

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'	3722	3571	47.79	96.73	0.60	0.75
2	A'	3580	3435	58.48	183.16	0.14	0.24
3	A'	3116	2989	25.30	132.66	0.32	0.48
4	A'	1643	1576	170.79	4.45	0.72	0.84
5	A'	1469	1409	161.87	0.35	0.44	0.61
6	A'	1319	1265	129.89	3.42	0.59	0.74
7	A'	1146	1100	17.43	11.04	0.38	0.55
8	A'	888	852	11.64	18.32	0.18	0.31
9	A'	434	416	2.06	4.07	0.63	0.77
10	A"	969	929	25.72	0.93	0.75	0.86
11	A"	633	607	3.54	1.07	0.75	0.86
12	A"	330	316	176.06	0.59	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.639
S2	-0.776	-0.807
N3	1.329	0.820
H4	-0.550	1.578
H5	1.934	0.016
H6	1.733	1.738

	C1	S2	N3	H4	H5	H6
C1		1.6411	1.3410	1.0877	2.0324	2.0524
S2	1.6411		2.6600	2.3950	2.8327	3.5741
N3	1.3410	2.6600		2.0261	1.0062	1.0039
H4	1.0877	2.3950	2.0261		2.9345	2.2890
H5	2.0324	2.8327	1.0062	2.9345		1.7340
H6	2.0524	3.5741	1.0039	2.2890	1.7340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.278	C1	N3	H6	121.483
S2	C1	N3	125.953	S2	C1	H4	121.397
H5	N3	H6	119.238

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B2PLYP/cc-pVTZ

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	-0.050
2	S	-0.270
3	N	-0.175
4	H	0.144
5	H	0.179
6	H	0.172

	x	y	z	Total
	3.170	3.039	0.000	4.391
CHELPG
AIM
ESP

	x	y	z
x	6.964	2.125	0.000
y	2.125	7.147	0.000
z	0.000	0.000	3.419

<r²>	67.248
(<r²>)^1/2	8.200

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)