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	hartrees
Energy at 0K	-204.921497
Energy at 298.15K	-204.929218
HF Energy	-204.152269
Nuclear repulsion energy	124.047213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3717	3521	16.57
2	A	3711	3516	22.53
3	A	3612	3422	12.55
4	A	3606	3416	21.47
5	A	3558	3370	2.18
6	A	1795	1700	245.45
7	A	1676	1588	119.97
8	A	1658	1571	31.63
9	A	1491	1413	106.70
10	A	1223	1158	22.63
11	A	1161	1100	68.64
12	A	1132	1072	12.62
13	A	955	904	3.92
14	A	860	815	54.51
15	A	815	772	235.91
16	A	707	670	169.44
17	A	609	577	183.19
18	A	543	515	14.54
19	A	479	454	0.08
20	A	405	384	16.25
21	A	362	343	43.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	0.125	0.000
N2	-0.230	1.383	0.008
N3	-0.965	-0.904	0.087
N4	1.279	-0.375	-0.092
H5	-1.227	1.580	-0.030
H6	-1.908	-0.593	-0.086
H7	-0.733	-1.697	-0.493
H8	1.949	0.368	0.040
H9	1.450	-1.140	0.545

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2758	1.3989	1.3957	1.8899	2.0211	2.0173	1.9847	2.0147
N2	1.2758		2.4034	2.3197	1.0165	2.5943	3.1610	2.4038	3.0785
N3	1.3989	2.4034		2.3120	2.4998	1.0081	1.0097	3.1793	2.4690
N4	1.3957	2.3197	2.3120		3.1789	3.1944	2.4403	1.0095	1.0099
H5	1.8899	1.0165	2.4998	3.1789		2.2776	3.3457	3.3994	3.8587
H6	2.0211	2.5943	1.0081	3.1944	2.2776		1.6627	3.9767	3.4602
H7	2.0173	3.1610	1.0097	2.4403	3.3457	1.6627		3.4264	2.4806
H8	1.9847	2.4038	3.1793	1.0095	3.3994	3.9767	3.4264		1.6668
H9	2.0147	3.0785	2.4690	1.0099	3.8587	3.4602	2.4806	1.6668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	110.560	C1	N3	H6	113.216
C1	N3	H7	112.768	C1	N4	H8	110.175
C1	N4	H9	112.767	N2	C1	N3	127.888
N2	C1	N4	120.458	N3	C1	N4	111.652
H6	N3	H7	110.970	H8	N4	H9	111.256

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: QCISD/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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All results from a given calculation for CH5N3 (Guanidine)

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

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)