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	hartrees
Energy at 0K	-205.169926
Energy at 298.15K	-205.177418
HF Energy	-205.169926
Nuclear repulsion energy	122.921351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3574	3552	16.29
2	A	3568	3546	19.74
3	A	3457	3436	1.96
4	A	3454	3433	14.06
5	A	3407	3386	9.00
6	A	1677	1667	282.17
7	A	1569	1559	118.49
8	A	1555	1545	42.72
9	A	1407	1398	103.35
10	A	1143	1136	25.48
11	A	1098	1092	65.72
12	A	1056	1050	15.44
13	A	922	916	11.42
14	A	767	763	33.53
15	A	723	718	133.50
16	A	617	613	153.60
17	A	551	547	211.82
18	A	519	516	19.10
19	A	459	457	0.19
20	A	393	391	19.01
21	A	347	345	36.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	0.120	-0.000
N2	-0.186	1.404	0.012
N3	-1.000	-0.879	0.081
N4	1.275	-0.412	-0.087
H5	-1.185	1.643	-0.055
H6	-1.952	-0.538	-0.049
H7	-0.810	-1.712	-0.480
H8	1.980	0.318	0.023
H9	1.446	-1.213	0.525

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2952	1.4039	1.3997	1.9207	2.0440	2.0526	2.0064	2.0469
N2	1.2952		2.4246	2.3328	1.0292	2.6252	3.2152	2.4225	3.1258
N3	1.4039	2.4246		2.3283	2.5332	1.0191	1.0218	3.2116	2.5079
N4	1.3997	2.3328	2.3283		3.2058	3.2290	2.4877	1.0208	1.0215
H5	1.9207	1.0292	2.5332	3.2058		2.3126	3.4030	3.4315	3.9258
H6	2.0440	2.6252	1.0191	3.2290	2.3126		1.6933	4.0239	3.5107
H7	2.0526	3.2152	1.0218	2.4877	3.4030	1.6933		3.4861	2.5192
H8	2.0064	2.4225	3.2116	1.0208	3.4315	4.0239	3.4861		1.6970
H9	2.0469	3.1258	2.5079	1.0215	3.9258	3.5107	2.5192	1.6970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	110.929	C1	N3	H6	114.106
C1	N3	H7	114.685	C1	N4	H8	111.005
C1	N4	H9	114.528	N2	C1	N3	127.834
N2	C1	N4	119.867	N3	C1	N4	112.295
H6	N3	H7	112.127	H8	N4	H9	112.389

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.698
2	N	-0.290
3	N	-0.051
4	N	-0.082
5	H	-0.045
6	H	-0.031
7	H	-0.084
8	H	-0.014
9	H	-0.101

	x	y	z	Total
	-0.855	-2.648	-0.051	2.783
CHELPG
AIM
ESP

	x	y	z
x	7.244	-0.184	0.014
y	-0.184	8.012	0.014
z	0.014	0.014	4.895

<r²>	74.296
(<r²>)^1/2	8.620

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)