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	hartrees
Energy at 0K	-490.273292
Energy at 298.15K	-490.276810
HF Energy	-490.273292
Nuclear repulsion energy	90.863229

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'	3168	3151	6.35	292.49	0.30	0.46
2	A'	2984	2968	35.90	124.24	0.54	0.70
3	A'	2374	2361	11.23	105.19	0.35	0.52
4	A'	1591	1582	144.08	4.26	0.15	0.26
5	A'	1311	1304	19.92	7.81	0.20	0.33
6	A'	1119	1113	87.61	20.84	0.74	0.85
7	A'	865	861	51.52	9.92	0.63	0.78
8	A'	571	567	112.33	12.97	0.34	0.51
9	A'	387	385	2.41	7.30	0.45	0.62
10	A"	1011	1006	0.71	0.99	0.75	0.86
11	A"	704	700	90.36	4.61	0.75	0.86
12	A"	380	377	50.42	7.98	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.253	1.088
C2	0.000	0.841
S3	-0.627	-0.927
H4	1.475	2.112
H5	-0.866	1.519
H6	0.651	-1.469

	N1	C2	S3	H4	H5	H6
N1		1.2767	2.7553	1.0472	2.1622	2.6270
C2	1.2767		1.8757	1.9464	1.0998	2.4001
S3	2.7553	1.8757		3.6942	2.4571	1.3881
H4	1.0472	1.9464	3.6942		2.4150	3.6741
H5	2.1622	1.0998	2.4571	2.4150		3.3509
H6	2.6270	2.4001	1.3881	3.6741	3.3509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	120.679	N1	C2	H5	130.821
C2	N1	H4	113.401	C2	S3	H6	93.474
S3	C2	H5	108.500

All results from a given calculation for NHCHSH (Methanimidothioic acid)

using model chemistry: BLYP/3-21G

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	N	-0.472
2	C	-0.185
3	S	0.089
4	H	0.260
5	H	0.205
6	H	0.103

	x	y	z	Total
	0.037	1.738	0.000	1.738
CHELPG
AIM
ESP

	x	y	z
x	5.567	1.335	0.000
y	1.335	6.661	0.000
z	0.000	0.000	1.749

<r²>	71.445
(<r²>)^1/2	8.453