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	hartrees
Energy at 0K	-492.857270
Energy at 298.15K	-492.860886
HF Energy	-492.857270
Nuclear repulsion energy	93.216441

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'	3346	3335	2.36	233.05	0.30	0.46
2	A'	2956	2946	31.60	149.12	0.39	0.56
3	A'	2567	2558	0.66	111.49	0.17	0.29
4	A'	1575	1570	191.08	21.77	0.21	0.35
5	A'	1332	1327	20.65	2.11	0.20	0.33
6	A'	1161	1157	31.61	15.26	0.32	0.49
7	A'	891	888	50.04	7.72	0.14	0.24
8	A'	657	654	77.34	9.36	0.11	0.20
9	A'	411	409	12.75	4.38	0.29	0.44
10	A"	1005	1002	1.53	0.66	0.75	0.86
11	A"	704	701	74.38	1.87	0.75	0.86
12	A"	384	382	24.47	0.19	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.240	1.074
C2	0.000	0.778
S3	-0.615	-0.893
H4	1.377	2.092
H5	-0.834	1.494
H6	0.612	-1.477

	N1	C2	S3	H4	H5	H6
N1		1.2752	2.7042	1.0270	2.1165	2.6269
C2	1.2752		1.7808	1.9032	1.0993	2.3360
S3	2.7042	1.7808		3.5887	2.3974	1.3583
H4	1.0270	1.9032	3.5887		2.2902	3.6496
H5	2.1165	1.0993	2.3974	2.2902		3.3037
H6	2.6269	2.3360	1.3583	3.6496	3.3037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.627	N1	C2	H5	125.927
C2	N1	H4	111.055	C2	S3	H6	95.229
S3	C2	H5	110.446

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

using model chemistry: BLYP/aug-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	N	-0.450
2	C	-0.020
3	S	-0.053
4	H	0.077
5	H	0.333
6	H	0.112

	x	y	z	Total
	-0.886	0.939	0.000	1.291
CHELPG
AIM
ESP

	x	y	z
x	7.460	1.428	0.000
y	1.428	8.417	0.000
z	0.000	0.000	5.100

<r²>	69.094
(<r²>)^1/2	8.312