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	hartrees
Energy at 0K	-205.080688
Energy at 298.15K	-205.088172
HF Energy	-205.080688
Nuclear repulsion energy	123.711884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3800	3635	24.06
2	A	3797	3632	32.51
3	A	3661	3503	8.89
4	A	3656	3497	37.15
5	A	3510	3358	11.31
6	A	1770	1694	342.91
7	A	1695	1622	58.74
8	A	1677	1604	160.52
9	A	1505	1439	161.00
10	A	1177	1126	11.48
11	A	1141	1092	134.98
12	A	1086	1039	12.84
13	A	984	941	14.54
14	A	792	758	115.77
15	A	743	711	140.38
16	A	578	553	300.47
17	A	543	520	24.81
18	A	490	469	18.65
19	A	448	429	257.31
20	A	427	408	99.85
21	A	345	330	55.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	0.118	0.002
N2	-0.143	1.404	0.016
N3	-1.023	-0.833	0.017
N4	1.250	-0.433	-0.036
H5	-1.106	1.726	-0.087
H6	-1.974	-0.545	0.153
H7	-0.861	-1.756	-0.345
H8	2.005	0.226	-0.102
H9	1.433	-1.323	0.392

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2928	1.3861	1.3795	1.9463	2.0745	2.0853	2.0255	2.0798
N2	1.2928		2.4041	2.3057	1.0214	2.6783	3.2611	2.4526	3.1724
N3	1.3861	2.4041		2.3083	2.5630	1.0034	1.0051	3.2106	2.5329
N4	1.3795	2.3057	2.3083		3.1965	3.2317	2.5102	1.0051	1.0048
H5	1.9463	1.0214	2.5630	3.1965		2.4435	3.5012	3.4546	3.9976
H6	2.0745	2.6783	1.0034	3.2317	2.4435		1.7195	4.0620	3.5039
H7	2.0853	3.2611	1.0051	2.5102	3.5012	1.7195		3.4936	2.4483
H8	2.0255	2.4526	3.2106	1.0051	3.4546	4.0620	3.4936		1.7241
H9	2.0798	3.1724	2.5329	1.0048	3.9976	3.5039	2.4483	1.7241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	113.980	C1	N3	H6	119.638
C1	N3	H7	120.570	C1	N4	H8	115.402
C1	N4	H9	120.639	N2	C1	N3	127.610
N2	C1	N4	119.229	N3	C1	N4	113.160
H6	N3	H7	117.764	H8	N4	H9	118.144

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: HSEh1PBE/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	C	0.542
2	N	-0.564
3	N	-0.796
4	N	-0.777
5	H	0.247
6	H	0.337
7	H	0.336
8	H	0.350
9	H	0.325

	x	y	z	Total
	-1.157	-3.340	0.081	3.536
CHELPG
AIM
ESP

	x	y	z
x	5.051	-0.362	-0.051
y	-0.362	5.922	-0.024
z	-0.051	-0.024	1.798

<r²>	73.108
(<r²>)^1/2	8.550

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)