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	hartrees
Energy at 0K	-492.814586
Energy at 298.15K	-492.818300
HF Energy	-492.814586
Nuclear repulsion energy	93.873399

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'	3522	3522	7.55	173.78	0.28	0.44
2	A'	3086	3086	22.03	111.55	0.36	0.53
3	A'	2695	2695	1.69	102.31	0.17	0.29
4	A'	1692	1692	196.21	28.99	0.21	0.34
5	A'	1383	1383	21.68	2.89	0.10	0.19
6	A'	1212	1212	26.44	11.69	0.37	0.54
7	A'	932	932	48.60	5.53	0.17	0.29
8	A'	721	721	73.60	6.37	0.06	0.11
9	A'	430	430	18.89	3.41	0.29	0.45
10	A"	1066	1066	2.05	0.19	0.75	0.86
11	A"	739	739	75.94	1.29	0.75	0.86
12	A"	386	386	31.82	0.16	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.237	1.052
C2	0.000	0.774
S3	-0.614	-0.882
H4	1.374	2.065
H5	-0.819	1.508
H6	0.609	-1.464

	N1	C2	S3	H4	H5	H6
N1		1.2684	2.6779	1.0215	2.1064	2.5935
C2	1.2684		1.7663	1.8850	1.1000	2.3190
S3	2.6779	1.7663		3.5547	2.3993	1.3541
H4	1.0215	1.8850	3.5547		2.2621	3.6105
H5	2.1064	1.1000	2.3993	2.2621		3.2972
H6	2.5935	2.3190	1.3541	3.6105	3.2972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.026	N1	C2	H5	125.435
C2	N1	H4	110.342	C2	S3	H6	95.090
S3	C2	H5	111.539

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

using model chemistry: wB97X-D/daug-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	0.072
2	C	0.437
3	S	0.107
4	H	-0.155
5	H	-0.549
6	H	0.087

	x	y	z	Total
	-0.833	1.112	0.000	1.390
CHELPG
AIM
ESP

	x	y	z
x	7.066	1.275	0.000
y	1.275	7.724	0.000
z	0.000	0.000	4.919

<r²>	67.952
(<r²>)^1/2	8.243