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	hartrees
Energy at 0K	-204.305976
Energy at 298.15K	-204.313500
HF Energy	-204.305976
Nuclear repulsion energy	124.419677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3609	3552	21.78
2	A	3602	3545	29.35
3	A	3493	3437	3.21
4	A	3488	3432	28.68
5	A	3444	3389	3.19
6	A	1749	1721	248.77
7	A	1562	1537	196.81
8	A	1544	1520	23.26
9	A	1440	1417	55.55
10	A	1139	1121	20.44
11	A	1088	1070	71.68
12	A	1046	1030	12.69
13	A	959	944	11.95
14	A	775	763	35.59
15	A	745	733	138.03
16	A	617	607	167.33
17	A	549	540	228.94
18	A	523	514	26.79
19	A	455	447	0.67
20	A	412	406	20.14
21	A	365	359	26.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	0.118	-0.000
N2	-0.231	1.379	0.013
N3	-0.953	-0.899	0.077
N4	1.268	-0.366	-0.084
H5	-1.232	1.590	-0.059
H6	-1.916	-0.598	-0.043
H7	-0.727	-1.730	-0.467
H8	1.944	0.390	0.015
H9	1.465	-1.163	0.518

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2782	1.3818	1.3790	1.9074	2.0273	2.0333	1.9832	2.0295
N2	1.2782		2.3902	2.3024	1.0259	2.5988	3.1850	2.3894	3.0978
N3	1.3818	2.3902		2.2895	2.5082	1.0165	1.0190	3.1709	2.4723
N4	1.3790	2.3024	2.2895		3.1746	3.1931	2.4468	1.0187	1.0186
H5	1.9074	1.0259	2.5082	3.1746		2.2930	3.3835	3.3963	3.8977
H6	2.0273	2.5988	1.0165	3.1931	2.2930		1.6961	3.9852	3.4743
H7	2.0333	3.1850	1.0190	2.4468	3.3835	1.6961		3.4437	2.4690
H8	1.9832	2.3894	3.1709	1.0187	3.3963	3.9852	3.4437		1.7009
H9	2.0295	3.0978	2.4723	1.0186	3.8977	3.4743	2.4690	1.7009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.281	C1	N3	H6	114.551
C1	N3	H7	114.917	C1	N4	H8	110.709
C1	N4	H9	114.830	N2	C1	N3	127.901
N2	C1	N4	120.050	N3	C1	N4	112.045
H6	N3	H7	112.872	H8	N4	H9	113.207

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	0.266
2	N	-0.500
3	N	-0.548
4	N	-0.528
5	H	0.218
6	H	0.270
7	H	0.272
8	H	0.281
9	H	0.270

	x	y	z	Total
	-0.770	-2.687	-0.053	2.796
CHELPG
AIM
ESP

	x	y	z
x	5.828	-0.345	0.074
y	-0.345	6.196	0.000
z	0.074	0.000	2.875

<r²>	71.903
(<r²>)^1/2	8.480

All results from a given calculation for CH5N3 (Guanidine)

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

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)