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	hartrees
Energy at 0K	-492.865513
Energy at 298.15K	-492.869137
HF Energy	-492.865513
Nuclear repulsion energy	94.475974

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'	3636	3586	28.96	130.55	0.60	0.75
2	A'	3496	3448	23.99	274.18	0.15	0.26
3	A'	3023	2982	38.17	165.14	0.30	0.47
4	A'	1600	1578	156.98	5.08	0.74	0.85
5	A'	1427	1408	148.28	0.45	0.64	0.78
6	A'	1285	1267	112.43	3.87	0.72	0.84
7	A'	1122	1106	15.02	10.68	0.37	0.53
8	A'	870	858	10.67	12.58	0.19	0.32
9	A'	428	422	2.20	3.39	0.59	0.75
10	A"	929	917	26.40	1.16	0.75	0.86
11	A"	620	611	2.22	1.21	0.75	0.86
12	A"	310	306	161.65	1.42	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.638
S2	-0.780	-0.804
N3	1.335	0.816
H4	-0.547	1.586
H5	1.941	0.007
H6	1.745	1.737

	C1	S2	N3	H4	H5	H6
C1		1.6393	1.3468	1.0952	2.0405	2.0627
S2	1.6393		2.6643	2.4020	2.8394	3.5828
N3	1.3468	2.6643		2.0333	1.0104	1.0085
H4	1.0952	2.4020	2.0333		2.9464	2.2968
H5	2.0405	2.8394	1.0104	2.9464		1.7410
H6	2.0627	3.5828	1.0085	2.2968	1.7410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.231	C1	N3	H6	121.609
S2	C1	N3	126.033	S2	C1	H4	121.628
H5	N3	H6	119.160

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B97D3/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	0.052
2	S	-0.293
3	N	-0.187
4	H	0.088
5	H	0.174
6	H	0.166

	x	y	z	Total
	3.140	2.898	0.000	4.273
CHELPG
AIM
ESP

	x	y	z
x	7.404	2.075	0.000
y	2.075	7.506	0.000
z	0.000	0.000	3.850

<r²>	67.333
(<r²>)^1/2	8.206

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)