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	hartrees
Energy at 0K	-204.145347
Energy at 298.15K	-204.152698
HF Energy	-204.145347
Nuclear repulsion energy	121.899152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3517	3497	6.62
2	A	3491	3472	8.74
3	A	3389	3370	1.57
4	A	3366	3348	3.34
5	A	3203	3185	27.92
6	A	1668	1659	114.91
7	A	1628	1619	98.51
8	A	1614	1605	56.42
9	A	1382	1375	148.61
10	A	1143	1137	16.89
11	A	1109	1103	113.45
12	A	1055	1049	38.89
13	A	891	886	6.24
14	A	767	763	33.50
15	A	692	689	153.96
16	A	573	570	234.50
17	A	514	512	10.66
18	A	459	456	113.87
19	A	446	444	134.22
20	A	386	384	10.00
21	A	362	360	119.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	0.128	0.002
N2	-0.039	1.430	0.020
N3	-1.088	-0.786	0.045
N4	1.231	-0.537	-0.067
H5	-1.006	1.806	-0.097
H6	-2.035	-0.405	0.087
H7	-0.979	-1.676	-0.449
H8	2.024	0.113	-0.084
H9	1.349	-1.353	0.545

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.3018	1.4113	1.4129	1.9519	2.0932	2.0958	2.0387	2.0849
N2	1.3018		2.4510	2.3432	1.0442	2.7124	3.2788	2.4496	3.1542
N3	1.4113	2.4510		2.3351	2.5964	1.0217	1.0247	3.2411	2.5518
N4	1.4129	2.3432	2.3351		3.2399	3.2729	2.5157	1.0250	1.0268
H5	1.9519	1.0442	2.5964	3.2399		2.4458	3.4999	3.4708	3.9926
H6	2.0932	2.7124	1.0217	3.2729	2.4458		1.7374	4.0955	3.5446
H7	2.0958	3.2788	1.0247	2.5157	3.4999	1.7374		3.5142	2.5519
H8	2.0387	2.4496	3.2411	1.0250	3.4708	4.0955	3.5142		1.7319
H9	2.0849	3.1542	2.5518	1.0268	3.9926	3.5446	2.5519	1.7319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	112.139	C1	N3	H6	117.815
C1	N3	H7	117.842	C1	N4	H8	112.519
C1	N4	H9	116.535	N2	C1	N3	129.169
N2	C1	N4	119.285	N3	C1	N4	111.546
H6	N3	H7	116.206	H8	N4	H9	115.157

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: BLYP/3-21G

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	0.620
2	N	-0.584
3	N	-0.684
4	N	-0.667
5	H	0.203
6	H	0.275
7	H	0.280
8	H	0.288
9	H	0.269

	x	y	z	Total
	-1.298	-2.507	0.038	2.823
CHELPG
AIM
ESP

	x	y	z
x	5.150	-0.359	-0.009
y	-0.359	5.791	-0.062
z	-0.009	-0.062	1.581

<r²>	74.464
(<r²>)^1/2	8.629

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)