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	hartrees
Energy at 0K	-205.299847
Energy at 298.15K	-205.307300
HF Energy	-205.299847
Nuclear repulsion energy	123.211827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3753	3611	17.72
2	A	3749	3607	25.33
3	A	3619	3481	6.33
4	A	3612	3475	28.12
5	A	3457	3326	14.42
6	A	1742	1675	304.61
7	A	1685	1621	67.00
8	A	1667	1604	132.05
9	A	1475	1419	173.42
10	A	1168	1124	13.57
11	A	1135	1092	134.78
12	A	1079	1038	14.86
13	A	962	926	14.57
14	A	787	757	98.23
15	A	731	703	142.61
16	A	572	551	281.36
17	A	539	518	22.32
18	A	485	466	12.51
19	A	438	421	219.68
20	A	420	404	139.22
21	A	354	341	50.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	0.119	0.001
N2	-0.137	1.410	0.016
N3	-1.032	-0.833	0.021
N4	1.254	-0.442	-0.040
H5	-1.102	1.736	-0.086
H6	-1.985	-0.536	0.143
H7	-0.875	-1.753	-0.359
H8	2.014	0.216	-0.098
H9	1.432	-1.326	0.410

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2962	1.3938	1.3874	1.9506	2.0818	2.0921	2.0330	2.0850
N2	1.2962		2.4147	2.3164	1.0242	2.6870	3.2694	2.4623	3.1780
N3	1.3938	2.4147		2.3196	2.5722	1.0057	1.0075	3.2237	2.5425
N4	1.3874	2.3164	2.3196		3.2089	3.2454	2.5206	1.0073	1.0074
H5	1.9506	1.0242	2.5722	3.2089		2.4487	3.5072	3.4671	4.0054
H6	2.0818	2.6870	1.0057	3.2454	2.4487		1.7215	4.0763	3.5170
H7	2.0921	3.2694	1.0075	2.5206	3.5072	1.7215		3.5062	2.4688
H8	2.0330	2.4623	3.2237	1.0073	3.4671	4.0763	3.5062		1.7247
H9	2.0850	3.1780	2.5425	1.0074	4.0054	3.5170	2.4688	1.7247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	113.896	C1	N3	H6	119.484
C1	N3	H7	120.346	C1	N4	H8	115.281
C1	N4	H9	120.224	N2	C1	N3	127.665
N2	C1	N4	119.305	N3	C1	N4	113.030
H6	N3	H7	117.546	H8	N4	H9	117.756

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: B3LYP/6-31G

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	0.512
2	N	-0.530
3	N	-0.738
4	N	-0.721
5	H	0.226
6	H	0.313
7	H	0.311
8	H	0.325
9	H	0.302

	x	y	z	Total
	-1.152	-3.229	0.075	3.429
CHELPG
AIM
ESP

	x	y	z
x	5.163	-0.371	-0.047
y	-0.371	6.007	-0.028
z	-0.047	-0.028	1.802

<r²>	73.647
(<r²>)^1/2	8.582

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)