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	hartrees
Energy at 0K	-204.068220
Energy at 298.15K	-204.075719
HF Energy	-204.068220
Nuclear repulsion energy	124.136717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4013	3614	58.52
2	A	4011	3611	36.95
3	A	3865	3480	19.73
4	A	3861	3476	69.50
5	A	3769	3393	12.38
6	A	1858	1673	454.81
7	A	1817	1636	159.23
8	A	1792	1614	153.14
9	A	1584	1426	240.45
10	A	1255	1130	26.79
11	A	1209	1089	161.67
12	A	1154	1040	11.48
13	A	1013	912	23.41
14	A	867	781	220.35
15	A	787	708	67.62
16	A	596	537	354.87
17	A	561	505	29.14
18	A	518	466	16.02
19	A	463	417	335.78
20	A	437	394	58.45
21	A	250	225	74.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	0.118	0.001
N2	-0.253	1.380	0.010
N3	-0.964	-0.897	0.013
N4	1.283	-0.336	-0.028
H5	-1.218	1.654	-0.048
H6	-1.927	-0.675	0.102
H7	-0.723	-1.825	-0.245
H8	1.993	0.358	-0.059
H9	1.521	-1.247	0.286

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2844	1.3875	1.3787	1.9503	2.0692	2.0807	2.0260	2.0763
N2	1.2844		2.3859	2.3040	1.0048	2.6521	3.2491	2.4684	3.1818
N3	1.3875	2.3859		2.3171	2.5647	0.9919	0.9924	3.2132	2.5245
N4	1.3787	2.3040	2.3171		3.1968	3.2308	2.5077	0.9929	0.9920
H5	1.9503	1.0048	2.5647	3.1968		2.4392	3.5194	3.4625	4.0035
H6	2.0692	2.6521	0.9919	3.2308	2.4392		1.7005	4.0566	3.4997
H7	2.0807	3.2491	0.9924	2.5077	3.5194	1.7005		3.4890	2.3773
H8	2.0260	2.4684	3.2132	0.9929	3.4625	4.0566	3.4890		1.7077
H9	2.0763	3.1818	2.5245	0.9920	4.0035	3.4997	2.3773	1.7077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	116.316	C1	N3	H6	119.909
C1	N3	H7	121.024	C1	N4	H8	116.416
C1	N4	H9	121.421	N2	C1	N3	126.454
N2	C1	N4	119.761	N3	C1	N4	113.785
H6	N3	H7	117.961	H8	N4	H9	118.715

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: HF/SDD

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	0.493
2	N	-0.552
3	N	-0.839
4	N	-0.801
5	H	0.246
6	H	0.368
7	H	0.359
8	H	0.383
9	H	0.344

	x	y	z	Total
	-1.025	-3.968	0.123	4.100
CHELPG
AIM
ESP

	x	y	z
x	4.547	-0.486	-0.015
y	-0.486	5.654	-0.011
z	-0.015	-0.011	2.333

<r²>	73.463
(<r²>)^1/2	8.571

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)