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	hartrees
Energy at 0K	-205.364616
Energy at 298.15K	-205.372288
HF Energy	-205.364616
Nuclear repulsion energy	124.220986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3708	3546	15.71
2	A	3700	3539	21.45
3	A	3601	3445	10.36
4	A	3594	3438	21.04
5	A	3550	3396	3.65
6	A	1781	1704	321.23
7	A	1656	1584	153.50
8	A	1643	1571	38.68
9	A	1478	1414	112.07
10	A	1207	1154	30.33
11	A	1145	1095	71.68
12	A	1111	1063	15.47
13	A	960	918	12.35
14	A	821	785	44.25
15	A	786	752	201.37
16	A	656	627	175.46
17	A	580	555	241.14
18	A	551	527	24.70
19	A	487	466	0.34
20	A	403	385	19.20
21	A	362	347	43.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	0.125	-0.001
N2	-0.225	1.381	0.009
N3	-0.968	-0.896	0.076
N4	1.275	-0.376	-0.083
H5	-1.214	1.605	-0.036
H6	-1.922	-0.598	-0.049
H7	-0.744	-1.719	-0.464
H8	1.960	0.358	0.012
H9	1.460	-1.162	0.523

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2725	1.3952	1.3912	1.9023	2.0357	2.0348	1.9936	2.0302
N2	1.2725		2.3955	2.3126	1.0151	2.6073	3.1783	2.4129	3.0938
N3	1.3952	2.3955		2.3078	2.5157	1.0076	1.0093	3.1857	2.4830
N4	1.3912	2.3126	2.3078		3.1823	3.2052	2.4549	1.0089	1.0096
H5	1.9023	1.0151	2.5157	3.1823		2.3142	3.3844	3.4109	3.8889
H6	2.0357	2.6073	1.0076	3.2052	2.3142		1.6779	3.9987	3.4764
H7	2.0348	3.1783	1.0093	2.4549	3.3844	1.6779		3.4433	2.4789
H8	1.9936	2.4129	3.1857	1.0089	3.4109	3.9987	3.4433		1.6801
H9	2.0302	3.0938	2.4830	1.0096	3.8889	3.4764	2.4789	1.6801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	112.037	C1	N3	H6	114.863
C1	N3	H7	114.654	C1	N4	H8	111.331
C1	N4	H9	114.541	N2	C1	N3	127.728
N2	C1	N4	120.436	N3	C1	N4	111.833
H6	N3	H7	112.590	H8	N4	H9	112.673

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: wB97X-D/6-311G**

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	0.338
2	N	-0.432
3	N	-0.480
4	N	-0.474
5	H	0.152
6	H	0.216
7	H	0.226
8	H	0.235
9	H	0.219

	x	y	z	Total
	-0.978	-2.630	-0.034	2.806
CHELPG
AIM
ESP

	x	y	z
x	5.408	-0.343	0.038
y	-0.343	6.073	-0.010
z	0.038	-0.010	2.901

<r²>	72.413
(<r²>)^1/2	8.510

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)