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	hartrees
Energy at 0K	-492.784884
Energy at 298.15K	-492.788607
HF Energy	-492.784884
Nuclear repulsion energy	94.119759

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'	3546	3377	5.52	168.32	0.33	0.50
2	A'	3100	2952	26.34	121.24	0.40	0.57
3	A'	2732	2602	0.15	106.33	0.27	0.43
4	A'	1701	1620	201.42	26.06	0.22	0.36
5	A'	1400	1333	17.61	4.33	0.09	0.17
6	A'	1209	1152	23.77	14.18	0.62	0.76
7	A'	950	904	57.10	5.68	0.42	0.60
8	A'	730	695	80.94	4.02	0.11	0.19
9	A'	437	416	20.62	4.23	0.37	0.54
10	A"	1070	1019	2.50	0.68	0.75	0.86
11	A"	741	706	94.00	1.87	0.75	0.86
12	A"	396	377	42.69	0.22	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.238	1.046
C2	0.000	0.771
S3	-0.615	-0.878
H4	1.383	2.055
H5	-0.814	1.505
H6	0.599	-1.455

	N1	C2	S3	H4	H5	H6
N1		1.2683	2.6715	1.0196	2.1028	2.5813
C2	1.2683		1.7606	1.8869	1.0956	2.3053
S3	2.6715	1.7606		3.5492	2.3915	1.3436
H4	1.0196	1.8869	3.5492		2.2645	3.5967
H5	2.1028	1.0956	2.3915	2.2645		3.2796
H6	2.5813	2.3053	1.3436	3.5967	3.2796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.946	N1	C2	H5	125.470
C2	N1	H4	110.650	C2	S3	H6	94.967
S3	C2	H5	111.584

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

using model chemistry: wB97X-D/6-31+G**

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	-0.401
2	C	-0.196
3	S	0.049
4	H	0.271
5	H	0.173
6	H	0.104

	x	y	z	Total
	-0.812	1.294	0.000	1.528
CHELPG
AIM
ESP

	x	y	z
x	6.386	1.293	0.000
y	1.293	6.765	0.000
z	0.000	0.000	3.876

<r²>	67.695
(<r²>)^1/2	8.228