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	hartrees
Energy at 0K	-204.329123
Energy at 298.15K	-204.336578
HF Energy	-204.329123
Nuclear repulsion energy	124.038697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3596	3555	29.67
2	A	3586	3546	34.12
3	A	3473	3434	5.20
4	A	3468	3428	29.88
5	A	3437	3398	9.33
6	A	1720	1700	325.98
7	A	1552	1535	226.52
8	A	1532	1515	16.61
9	A	1427	1411	53.52
10	A	1129	1116	26.14
11	A	1082	1070	62.46
12	A	1037	1025	9.86
13	A	959	948	17.17
14	A	750	741	49.28
15	A	723	715	71.96
16	A	580	573	191.90
17	A	524	518	33.60
18	A	509	503	187.50
19	A	459	453	0.19
20	A	399	394	42.87
21	A	358	354	34.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	0.116	0.000
N2	-0.220	1.385	0.012
N3	-0.965	-0.891	0.070
N4	1.269	-0.374	-0.078
H5	-1.221	1.610	-0.061
H6	-1.934	-0.584	-0.013
H7	-0.753	-1.740	-0.458
H8	1.961	0.373	0.003
H9	1.469	-1.192	0.501

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2851	1.3829	1.3795	1.9191	2.0390	2.0475	1.9959	2.0427
N2	1.2851		2.3948	2.3062	1.0287	2.6105	3.2045	2.4039	3.1193
N3	1.3829	2.3948		2.2970	2.5171	1.0194	1.0221	3.1873	2.4898
N4	1.3795	2.3062	2.2970		3.1837	3.2097	2.4692	1.0217	1.0217
H5	1.9191	1.0287	2.5171	3.1837		2.3077	3.4055	3.4143	3.9246
H6	2.0390	2.6105	1.0194	3.2097	2.3077		1.7105	4.0102	3.4943
H7	2.0475	3.2045	1.0221	2.4692	3.4055	1.7105		3.4701	2.4815
H8	1.9959	2.4039	3.1873	1.0217	3.4143	4.0102	3.4701		1.7144
H9	2.0427	3.1193	2.4898	1.0217	3.9246	3.4943	2.4815	1.7144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.598	C1	N3	H6	115.319
C1	N3	H7	115.911	C1	N4	H8	111.578
C1	N4	H9	115.777	N2	C1	N3	127.650
N2	C1	N4	119.833	N3	C1	N4	112.514
H6	N3	H7	113.833	H8	N4	H9	114.063

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: LSDA/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	0.290
2	N	-0.148
3	N	0.052
4	N	0.019
5	H	-0.035
6	H	-0.013
7	H	-0.081
8	H	0.006
9	H	-0.090

	x	y	z	Total
	-0.808	-2.867	-0.038	2.979
CHELPG
AIM
ESP

	x	y	z
x	7.187	-0.215	0.007
y	-0.215	7.909	0.013
z	0.007	0.013	4.832

<r²>	73.121
(<r²>)^1/2	8.551

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)