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	hartrees
Energy at 0K	-205.328375
Energy at 298.15K	-205.336083
HF Energy	-205.328375
Nuclear repulsion energy	124.149401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3702	3702	14.42
2	A	3692	3692	20.72
3	A	3594	3594	10.65
4	A	3588	3588	20.50
5	A	3539	3539	4.18
6	A	1796	1796	319.81
7	A	1692	1692	155.49
8	A	1676	1676	47.19
9	A	1479	1479	118.71
10	A	1220	1220	33.21
11	A	1155	1155	62.68
12	A	1125	1125	19.05
13	A	961	961	11.75
14	A	845	845	55.72
15	A	805	805	254.55
16	A	683	683	193.84
17	A	598	598	239.91
18	A	554	554	17.64
19	A	485	485	0.29
20	A	399	399	8.54
21	A	373	373	50.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	0.126	0.000
N2	-0.199	1.384	0.010
N3	-0.982	-0.882	0.079
N4	1.268	-0.401	-0.086
H5	-1.187	1.619	-0.043
H6	-1.931	-0.561	-0.040
H7	-0.780	-1.686	-0.498
H8	1.960	0.330	0.004
H9	1.438	-1.165	0.554

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2713	1.3966	1.3931	1.8970	2.0327	2.0275	1.9886	2.0237
N2	1.2713		2.3983	2.3132	1.0171	2.6047	3.1656	2.4028	3.0785
N3	1.3966	2.3983		2.3072	2.5122	1.0086	1.0106	3.1825	2.4829
N4	1.3931	2.3132	2.3072		3.1803	3.2038	2.4525	1.0100	1.0108
H5	1.8970	1.0171	2.5122	3.1803		2.3033	3.3612	3.4015	3.8735
H6	2.0327	2.6047	1.0086	3.2038	2.3033		1.6741	3.9917	3.4742
H7	2.0275	3.1656	1.0106	2.4525	3.3612	1.6741		3.4378	2.5093
H8	1.9886	2.4028	3.1825	1.0100	3.4015	3.9917	3.4378		1.6762
H9	2.0237	3.0785	2.4829	1.0108	3.8735	3.4742	2.5093	1.6762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.505	C1	N3	H6	114.403
C1	N3	H7	113.800	C1	N4	H8	110.672
C1	N4	H9	113.715	N2	C1	N3	127.978
N2	C1	N4	120.428	N3	C1	N4	111.591
H6	N3	H7	112.014	H8	N4	H9	112.080

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: M06-2X/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	0.550
2	N	-0.599
3	N	-0.810
4	N	-0.800
5	H	0.265
6	H	0.341
7	H	0.351
8	H	0.359
9	H	0.342

	x	y	z	Total
	-1.086	-2.456	-0.049	2.685
CHELPG
AIM
ESP

	x	y	z
x	5.276	-0.337	0.032
y	-0.337	6.027	-0.012
z	0.032	-0.012	2.807

<r²>	72.642
(<r²>)^1/2	8.523

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)