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	hartrees
Energy at 0K	-205.342526
Energy at 298.15K	-205.350136
HF Energy	-205.342526
Nuclear repulsion energy	124.150646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3557	26.29
2	A	3730	3550	33.01
3	A	3616	3442	10.12
4	A	3611	3437	29.69
5	A	3570	3398	6.93
6	A	1768	1683	373.64
7	A	1656	1576	165.80
8	A	1640	1561	48.10
9	A	1473	1402	119.42
10	A	1194	1136	27.47
11	A	1138	1083	74.44
12	A	1101	1048	10.94
13	A	965	919	15.92
14	A	803	765	46.58
15	A	764	728	163.07
16	A	636	606	201.31
17	A	570	542	259.05
18	A	545	519	20.37
19	A	481	457	0.28
20	A	406	387	20.57
21	A	356	339	46.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	0.120	0.000
N2	-0.199	1.387	0.011
N3	-0.983	-0.878	0.073
N4	1.267	-0.396	-0.080
H5	-1.186	1.621	-0.051
H6	-1.934	-0.559	-0.023
H7	-0.790	-1.707	-0.469
H8	1.965	0.328	0.001
H9	1.450	-1.192	0.514

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2800	1.3909	1.3859	1.9041	2.0346	2.0381	1.9925	2.0336
N2	1.2800		2.3967	2.3104	1.0161	2.6070	3.1854	2.4095	3.1020
N3	1.3909	2.3967		2.3066	2.5101	1.0074	1.0095	3.1863	2.4932
N4	1.3859	2.3104	2.3066		3.1766	3.2063	2.4699	1.0091	1.0094
H5	1.9041	1.0161	2.5101	3.1766		2.3054	3.3775	3.4067	3.8967
H6	2.0346	2.6070	1.0074	3.2063	2.3054		1.6812	3.9992	3.4849
H7	2.0381	3.1854	1.0095	2.4699	3.3775	1.6812		3.4571	2.4999
H8	1.9925	2.4095	3.1863	1.0091	3.4067	3.9992	3.4571		1.6847
H9	2.0336	3.1020	2.4932	1.0094	3.8967	3.4849	2.4999	1.6847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.531	C1	N3	H6	115.129
C1	N3	H7	115.302	C1	N4	H8	111.630
C1	N4	H9	115.301	N2	C1	N3	127.570
N2	C1	N4	120.092	N3	C1	N4	112.336
H6	N3	H7	112.932	H8	N4	H9	113.149

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: mPW1PW91/6-31+G**

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	0.224
2	N	-0.526
3	N	-0.595
4	N	-0.577
5	H	0.235
6	H	0.300
7	H	0.309
8	H	0.326
9	H	0.303

	x	y	z	Total
	-1.043	-2.825	-0.042	3.011
CHELPG
AIM
ESP

	x	y	z
x	5.852	-0.254	-0.018
y	-0.254	6.989	0.002
z	-0.018	0.002	4.043

<r²>	72.986
(<r²>)^1/2	8.543

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)