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	hartrees
Energy at 0K	-205.270904
Energy at 298.15K	-205.278587
HF Energy	-205.270904
Nuclear repulsion energy	124.235546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3698	3531	13.94
2	A	3691	3524	20.30
3	A	3587	3424	7.53
4	A	3581	3419	20.04
5	A	3525	3365	5.26
6	A	1801	1719	283.35
7	A	1679	1603	142.12
8	A	1663	1587	41.30
9	A	1490	1423	112.77
10	A	1212	1158	26.53
11	A	1154	1102	69.50
12	A	1121	1070	11.89
13	A	966	922	10.87
14	A	842	804	47.79
15	A	800	764	280.60
16	A	684	653	176.06
17	A	597	570	223.58
18	A	542	518	15.68
19	A	474	452	0.08
20	A	408	390	18.92
21	A	366	350	38.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	0.122	-0.000
N2	-0.173	1.389	0.011
N3	-0.996	-0.864	0.081
N4	1.258	-0.421	-0.088
H5	-1.159	1.634	-0.047
H6	-1.936	-0.524	-0.052
H7	-0.807	-1.677	-0.490
H8	1.957	0.302	0.010
H9	1.420	-1.189	0.550

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2763	1.3923	1.3889	1.8959	2.0262	2.0254	1.9823	2.0213
N2	1.2763		2.3997	2.3096	1.0178	2.6025	3.1706	2.3916	3.0778
N3	1.3923	2.3997		2.3038	2.5075	1.0089	1.0110	3.1761	2.4821
N4	1.3889	2.3096	2.3038		3.1735	3.1967	2.4510	1.0104	1.0111
H5	1.8959	1.0178	2.5075	3.1735		2.2946	3.3595	3.3897	3.8704
H6	2.0262	2.6025	1.0089	3.1967	2.2946		1.6718	3.9810	3.4740
H7	2.0254	3.1706	1.0110	2.4510	3.3595	1.6718		3.4367	2.5059
H8	1.9823	2.3916	3.1761	1.0104	3.3897	3.9810	3.4367		1.6746
H9	2.0213	3.0778	2.4821	1.0111	3.8704	3.4740	2.5059	1.6746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	110.967	C1	N3	H6	114.144
C1	N3	H7	113.924	C1	N4	H8	110.432
C1	N4	H9	113.819	N2	C1	N3	128.063
N2	C1	N4	120.076	N3	C1	N4	111.858
H6	N3	H7	111.723	H8	N4	H9	111.864

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: B1B95/6-31G**

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	0.528
2	N	-0.636
3	N	-0.768
4	N	-0.763
5	H	0.277
6	H	0.335
7	H	0.342
8	H	0.351
9	H	0.335

	x	y	z	Total
	-1.043	-2.471	-0.058	2.683
CHELPG
AIM
ESP

	x	y	z
x	5.184	-0.357	0.043
y	-0.357	5.848	-0.014
z	0.043	-0.014	2.317

<r²>	72.199
(<r²>)^1/2	8.497

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)