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	hartrees
Energy at 0K	-205.331169
Energy at 298.15K	-205.338745
HF Energy	-205.331169
Nuclear repulsion energy	123.603988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3594	3544	9.11
2	A	3593	3542	15.56
3	A	3486	3437	2.57
4	A	3482	3433	9.13
5	A	3425	3377	7.25
6	A	1693	1670	243.88
7	A	1610	1588	95.71
8	A	1597	1575	45.36
9	A	1417	1397	121.61
10	A	1169	1153	25.43
11	A	1117	1102	66.70
12	A	1076	1061	25.35
13	A	914	901	7.03
14	A	785	774	40.60
15	A	748	738	177.54
16	A	651	642	152.57
17	A	575	567	213.61
18	A	531	524	14.81
19	A	469	462	0.09
20	A	403	397	12.00
21	A	347	342	35.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	0.123	-0.000
N2	-0.199	1.393	0.011
N3	-0.989	-0.884	0.083
N4	1.275	-0.400	-0.088
H5	-1.191	1.622	-0.047
H6	-1.931	-0.552	-0.070
H7	-0.786	-1.705	-0.474
H8	1.966	0.328	0.034
H9	1.443	-1.192	0.519

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2829	1.4018	1.3967	1.9046	2.0302	2.0382	1.9949	2.0328
N2	1.2829		2.4109	2.3227	1.0199	2.6053	3.1895	2.4132	3.1041
N3	1.4018	2.4109		2.3218	2.5175	1.0101	1.0127	3.1950	2.4906
N4	1.3967	2.3227	2.3218		3.1891	3.2095	2.4695	1.0114	1.0123
H5	1.9046	1.0199	2.5175	3.1891		2.2967	3.3785	3.4134	3.8961
H6	2.0302	2.6053	1.0101	3.2095	2.2967		1.6741	3.9969	3.4847
H7	2.0382	3.1895	1.0127	2.4695	3.3785	1.6741		3.4592	2.4936
H8	1.9949	2.4132	3.1950	1.0114	3.4134	3.9969	3.4592		1.6788
H9	2.0328	3.1041	2.4906	1.0123	3.8961	3.4847	2.4936	1.6788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	112.364	C1	N3	H6	114.487
C1	N3	H7	115.007	C1	N4	H8	111.360
C1	N4	H9	114.700	N2	C1	N3	127.735
N2	C1	N4	120.402	N3	C1	N4	111.861
H6	N3	H7	112.347	H8	N4	H9	112.463

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: B97D3/cc-pVTZ

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	0.144
2	N	-0.322
3	N	-0.249
4	N	-0.233
5	H	0.106
6	H	0.133
7	H	0.139
8	H	0.147
9	H	0.136

	x	y	z	Total
	-0.833	-2.574	-0.059	2.706
CHELPG
AIM
ESP

	x	y	z
x	6.294	-0.255	0.072
y	-0.255	6.788	0.010
z	0.072	0.010	3.597

<r²>	73.128
(<r²>)^1/2	8.551

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)