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	hartrees
Energy at 0K	-204.356417
Energy at 298.15K	-204.363947
HF Energy	-204.356417
Nuclear repulsion energy	124.409412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3600	3556	23.21
2	A	3588	3544	28.51
3	A	3485	3442	5.93
4	A	3477	3434	26.08
5	A	3439	3397	4.04
6	A	1739	1718	282.71
7	A	1565	1546	217.99
8	A	1549	1529	30.49
9	A	1434	1417	63.18
10	A	1143	1129	26.88
11	A	1088	1075	75.00
12	A	1053	1040	9.08
13	A	957	945	16.06
14	A	768	758	23.55
15	A	745	735	163.25
16	A	611	603	193.00
17	A	537	531	175.17
18	A	525	519	99.94
19	A	459	454	0.33
20	A	410	405	26.86
21	A	367	363	22.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	0.119	-0.000
N2	-0.194	1.384	0.014
N3	-0.976	-0.875	0.070
N4	1.258	-0.398	-0.080
H5	-1.188	1.625	-0.068
H6	-1.938	-0.557	-0.004
H7	-0.777	-1.710	-0.478
H8	1.955	0.342	-0.013
H9	1.441	-1.191	0.534

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2768	1.3819	1.3791	1.9082	2.0355	2.0375	1.9852	2.0322
N2	1.2768		2.3903	2.3006	1.0257	2.6087	3.1867	2.3885	3.0938
N3	1.3819	2.3903		2.2885	2.5128	1.0164	1.0190	3.1737	2.4807
N4	1.3791	2.3006	2.2885		3.1742	3.2006	2.4534	1.0187	1.0190
H5	1.9082	1.0257	2.5128	3.1742		2.3082	3.3858	3.3950	3.8990
H6	2.0355	2.6087	1.0164	3.2006	2.3082		1.7041	3.9950	3.4798
H7	2.0375	3.1867	1.0190	2.4534	3.3858	1.7041		3.4479	2.4922
H8	1.9852	2.3885	3.1737	1.0187	3.3950	3.9950	3.4479		1.7061
H9	2.0322	3.0938	2.4807	1.0190	3.8990	3.4798	2.4922	1.7061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.476	C1	N3	H6	115.295
C1	N3	H7	115.289	C1	N4	H8	110.883
C1	N4	H9	115.043	N2	C1	N3	128.025
N2	C1	N4	120.006	N3	C1	N4	111.965
H6	N3	H7	113.692	H8	N4	H9	113.707

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: LSDA/6-311G**

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	0.272
2	N	-0.413
3	N	-0.478
4	N	-0.474
5	H	0.161
6	H	0.226
7	H	0.234
8	H	0.242
9	H	0.229

	x	y	z	Total
	-0.989	-2.683	-0.046	2.860
CHELPG
AIM
ESP

	x	y	z
x	5.852	-0.299	0.054
y	-0.299	6.377	-0.007
z	0.054	-0.007	2.974

<r²>	72.197
(<r²>)^1/2	8.497

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: LSDA/6-311G**

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)