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	hartrees
Energy at 0K	-492.738634
Energy at 298.15K	-492.742246
HF Energy	-492.738634
Nuclear repulsion energy	94.150291

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'	3493	3308	1.59	206.37	0.32	0.49
2	A'	3121	2956	27.06	105.60	0.42	0.59
3	A'	2733	2588	0.33	109.80	0.35	0.52
4	A'	1733	1642	165.66	15.23	0.24	0.38
5	A'	1412	1337	24.65	6.18	0.19	0.31
6	A'	1216	1152	29.60	16.60	0.70	0.83
7	A'	947	897	53.75	6.72	0.63	0.78
8	A'	724	686	72.85	4.57	0.25	0.40
9	A'	436	413	17.95	3.46	0.45	0.62
10	A"	1087	1030	5.04	0.42	0.75	0.86
11	A"	743	704	78.71	5.45	0.75	0.86
12	A"	304	288	44.49	1.27	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.237	1.041
C2	0.000	0.776
S3	-0.614	-0.879
H4	1.382	2.053
H5	-0.817	1.506
H6	0.606	-1.440

	N1	C2	S3	H4	H5	H6
N1		1.2646	2.6664	1.0225	2.1057	2.5594
C2	1.2646		1.7652	1.8813	1.0953	2.2976
S3	2.6664	1.7652		3.5466	2.3930	1.3435
H4	1.0225	1.8813	3.5466		2.2659	3.5778
H5	2.1057	1.0953	2.3930	2.2659		3.2716
H6	2.5594	2.2976	1.3435	3.5778	3.2716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.437	N1	C2	H5	126.166
C2	N1	H4	110.237	C2	S3	H6	94.330
S3	C2	H5	111.397

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

using model chemistry: M06-2X/6-31G*

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	-0.537
2	C	-0.097
3	S	-0.012
4	H	0.320
5	H	0.189
6	H	0.137

	x	y	z	Total
	-0.590	1.346	0.000	1.469
CHELPG
AIM
ESP

	x	y	z
x	5.643	1.196	0.000
y	1.196	6.282	0.000
z	0.000	0.000	2.576

<r²>	67.347
(<r²>)^1/2	8.207