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	hartrees
Energy at 0K	-490.016515
Energy at 298.15K	-490.020117
HF Energy	-489.926135
Nuclear repulsion energy	91.758433

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'	3334	3334	0.54	265.71	0.31	0.47
2	A'	3118	3118	29.01	109.07	0.48	0.65
3	A'	2485	2485	5.93	108.96	0.36	0.53
4	A'	1639	1639	127.21	2.33	0.23	0.38
5	A'	1375	1375	21.61	8.95	0.17	0.30
6	A'	1168	1168	86.32	20.40	0.75	0.86
7	A'	908	908	56.70	10.27	0.68	0.81
8	A'	611	611	101.61	12.60	0.32	0.48
9	A'	408	408	6.82	6.58	0.45	0.62
10	A"	1082	1082	1.74	0.50	0.75	0.86
11	A"	741	741	98.01	3.98	0.75	0.86
12	A"	371	371	56.89	8.14	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.247	1.071
C2	0.000	0.830
S3	-0.625	-0.914
H4	1.483	2.077
H5	-0.842	1.520
H6	0.633	-1.460

	N1	C2	S3	H4	H5	H6
N1		1.2702	2.7286	1.0333	2.1370	2.6044
C2	1.2702		1.8521	1.9379	1.0891	2.3752
S3	2.7286	1.8521		3.6592	2.4434	1.3713
H4	1.0333	1.9379	3.6592		2.3911	3.6377
H5	2.1370	1.0891	2.4434	2.3911		3.3248
H6	2.6044	2.3752	1.3713	3.6377	3.3248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	120.690	N1	C2	H5	129.701
C2	N1	H4	114.162	C2	S3	H6	93.735
S3	C2	H5	109.609

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

using model chemistry: B2PLYP/3-21G

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	-0.507
2	C	-0.197
3	S	0.096
4	H	0.279
5	H	0.221
6	H	0.107

	x	y	z	Total
	0.028	1.887	0.000	1.887
CHELPG
AIM
ESP

	x	y	z
x	5.383	1.196	-0.000
y	1.196	6.224	0.000
z	-0.000	0.000	1.711

<r²>	70.499
(<r²>)^1/2	8.396