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	hartrees
Energy at 0K	-492.585292
Energy at 298.15K	-492.588938
HF Energy	-492.585292
Nuclear repulsion energy	93.453600

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'	3374	3335	1.71	226.76	0.32	0.48
2	A'	2969	2935	33.17	145.83	0.40	0.57
3	A'	2589	2560	0.22	112.85	0.25	0.40
4	A'	1605	1587	182.53	16.67	0.17	0.30
5	A'	1334	1319	17.96	4.90	0.10	0.19
6	A'	1152	1138	29.17	12.57	0.60	0.75
7	A'	888	877	51.57	5.17	0.43	0.60
8	A'	681	673	77.98	6.54	0.29	0.45
9	A'	415	410	15.44	4.58	0.47	0.64
10	A"	1008	997	1.15	0.90	0.75	0.86
11	A"	713	705	86.18	2.86	0.75	0.86
12	A"	398	394	37.36	2.96	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.243	1.059
C2	0.000	0.777
S3	-0.617	-0.887
H4	1.380	2.078
H5	-0.835	1.498
H6	0.623	-1.454

	N1	C2	S3	H4	H5	H6
N1		1.2741	2.6910	1.0286	2.1239	2.5880
C2	1.2741		1.7743	1.8964	1.1036	2.3162
S3	2.6910	1.7743		3.5743	2.3948	1.3630
H4	1.0286	1.8964	3.5743		2.2897	3.6123
H5	2.1239	1.1036	2.3948	2.2897		3.2925
H6	2.5880	2.3162	1.3630	3.6123	3.2925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.114	N1	C2	H5	126.422
C2	N1	H4	110.435	C2	S3	H6	94.254
S3	C2	H5	110.464

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.260
2	C	-0.135
3	S	-0.043
4	H	0.186
5	H	0.134
6	H	0.117

	x	y	z	Total
	-0.724	1.087	0.000	1.306
CHELPG
AIM
ESP

	x	y	z
x	6.472	1.398	0.000
y	1.398	7.315	0.000
z	0.000	0.000	3.224

<r²>	68.383
(<r²>)^1/2	8.269