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	hartrees
Energy at 0K	-205.171730
Energy at 298.15K	-205.179388
HF Energy	-205.171730
Nuclear repulsion energy	124.374330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3710	3554	17.29
2	A	3705	3549	23.92
3	A	3598	3446	6.19
4	A	3593	3441	23.96
5	A	3545	3395	2.72
6	A	1781	1706	274.85
7	A	1642	1573	128.21
8	A	1628	1559	38.79
9	A	1475	1413	105.54
10	A	1196	1146	23.07
11	A	1140	1091	73.64
12	A	1103	1057	10.43
13	A	962	922	8.88
14	A	820	786	44.86
15	A	786	752	170.62
16	A	661	633	162.97
17	A	585	560	231.12
18	A	542	519	16.03
19	A	476	456	0.09
20	A	412	395	13.72
21	A	363	348	38.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	0.122	0.000
N2	-0.225	1.380	0.010
N3	-0.965	-0.895	0.081
N4	1.273	-0.374	-0.088
H5	-1.219	1.587	-0.041
H6	-1.912	-0.586	-0.069
H7	-0.741	-1.712	-0.467
H8	1.948	0.366	0.033
H9	1.455	-1.161	0.518

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2750	1.3904	1.3874	1.8941	2.0216	2.0255	1.9831	2.0216
N2	1.2750		2.3932	2.3090	1.0165	2.5922	3.1713	2.3982	3.0879
N3	1.3904	2.3932		2.3037	2.4982	1.0073	1.0094	3.1742	2.4728
N4	1.3874	2.3090	2.3037		3.1716	3.1920	2.4477	1.0089	1.0094
H5	1.8941	1.0165	2.4982	3.1716		2.2819	3.3613	3.3950	3.8745
H6	2.0216	2.5922	1.0073	3.1920	2.2819		1.6722	3.9770	3.4652
H7	2.0255	3.1713	1.0094	2.4477	3.3613	1.6722		3.4352	2.4689
H8	1.9831	2.3982	3.1742	1.0089	3.3950	3.9770	3.4352		1.6762
H9	2.0216	3.0879	2.4728	1.0094	3.8745	3.4652	2.4689	1.6762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	110.996	C1	N3	H6	113.996
C1	N3	H7	114.200	C1	N4	H8	110.705
C1	N4	H9	114.089	N2	C1	N3	127.709
N2	C1	N4	120.222	N3	C1	N4	112.066
H6	N3	H7	112.030	H8	N4	H9	112.299

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	C	0.422
2	N	-0.562
3	N	-0.593
4	N	-0.571
5	H	0.219
6	H	0.267
7	H	0.271
8	H	0.279
9	H	0.268

	x	y	z	Total
	-0.799	-2.618	-0.041	2.738
CHELPG
AIM
ESP

	x	y	z
x	5.522	-0.351	0.061
y	-0.351	5.998	-0.002
z	0.061	-0.002	2.864

<r²>	72.035
(<r²>)^1/2	8.487

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)