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	hartrees
Energy at 0K	-492.831646
Energy at 298.15K	-492.835359
HF Energy	-492.831646
Nuclear repulsion energy	94.775700

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'	3739	3570	47.64	96.70	0.64	0.78
2	A'	3605	3442	61.57	163.16	0.15	0.26
3	A'	3143	3001	27.09	125.73	0.34	0.50
4	A'	1676	1600	212.53	4.76	0.73	0.84
5	A'	1497	1430	186.61	2.03	0.20	0.33
6	A'	1351	1290	92.50	4.15	0.66	0.79
7	A'	1159	1106	22.00	12.58	0.43	0.60
8	A'	904	863	15.36	13.24	0.25	0.40
9	A'	436	416	2.42	3.84	0.66	0.80
10	A"	974	930	26.45	1.00	0.75	0.86
11	A"	642	613	10.29	1.26	0.75	0.86
12	A"	352	336	236.76	0.46	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.638
S2	-0.775	-0.806
N3	1.324	0.819
H4	-0.549	1.581
H5	1.934	0.014
H6	1.737	1.737

	C1	S2	N3	H4	H5	H6
C1		1.6379	1.3367	1.0919	2.0321	2.0560
S2	1.6379		2.6539	2.3975	2.8300	3.5742
N3	1.3367	2.6539		2.0231	1.0093	1.0073
H4	1.0919	2.3975	2.0231		2.9366	2.2918
H5	2.0321	2.8300	1.0093	2.9366		1.7344
H6	2.0560	3.5742	1.0073	2.2918	1.7344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.384	C1	N3	H6	121.969
S2	C1	N3	125.999	S2	C1	H4	121.577
H5	N3	H6	118.647

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B1B95/6-31G**

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	-0.058
2	S	-0.206
3	N	-0.670
4	H	0.194
5	H	0.376
6	H	0.364

	x	y	z	Total
	3.402	3.234	0.000	4.694
CHELPG
AIM
ESP

	x	y	z
x	6.042	2.117	0.000
y	2.117	6.418	0.000
z	0.000	0.000	2.388

<r²>	66.748
(<r²>)^1/2	8.170

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)