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	hartrees
Energy at 0K	-492.852168
Energy at 298.15K	-492.855871
HF Energy	-492.852168
Nuclear repulsion energy	94.160419

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'	3511	3363	6.87	192.57	0.29	0.45
2	A'	3090	2960	23.14	123.65	0.36	0.53
3	A'	2692	2579	2.00	104.71	0.17	0.29
4	A'	1688	1617	196.74	27.10	0.21	0.34
5	A'	1373	1315	21.97	2.29	0.08	0.15
6	A'	1197	1146	25.80	12.63	0.40	0.57
7	A'	915	876	52.28	5.74	0.17	0.29
8	A'	718	688	69.80	6.28	0.09	0.17
9	A'	419	402	18.85	3.33	0.28	0.44
10	A"	1056	1011	2.07	0.29	0.75	0.86
11	A"	735	704	75.93	1.58	0.75	0.86
12	A"	398	381	29.57	0.07	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.236	1.045
C2	0.000	0.770
S3	-0.614	-0.878
H4	1.375	2.056
H5	-0.819	1.502
H6	0.613	-1.447

	N1	C2	S3	H4	H5	H6
N1		1.2668	2.6690	1.0201	2.1057	2.5694
C2	1.2668		1.7585	1.8825	1.0988	2.3006
S3	2.6690	1.7585		3.5445	2.3891	1.3531
H4	1.0201	1.8825	3.5445		2.2625	3.5852
H5	2.1057	1.0988	2.3891	2.2625		3.2792
H6	2.5694	2.3006	1.3531	3.5852	3.2792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.996	N1	C2	H5	125.636
C2	N1	H4	110.346	C2	S3	H6	94.450
S3	C2	H5	111.369

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

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.325
2	C	0.397
3	S	0.121
4	H	-0.006
5	H	-0.324
6	H	0.137

	x	y	z	Total
	-0.836	1.058	0.000	1.348
CHELPG
AIM
ESP

	x	y	z
x	6.950	1.311	0.000
y	1.311	7.683	0.000
z	0.000	0.000	4.695

<r²>	67.563
(<r²>)^1/2	8.220