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	hartrees
Energy at 0K	-204.126602
Energy at 298.15K	-204.134043
HF Energy	-204.126602
Nuclear repulsion energy	123.743879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3708	3541	20.85
2	A	3689	3523	24.49
3	A	3579	3418	13.54
4	A	3561	3400	19.72
5	A	3420	3265	10.42
6	A	1756	1677	250.79
7	A	1687	1611	30.72
8	A	1667	1592	129.02
9	A	1456	1391	176.95
10	A	1175	1122	13.67
11	A	1134	1083	140.05
12	A	1084	1035	21.11
13	A	952	909	13.33
14	A	803	767	75.29
15	A	739	706	140.21
16	A	573	547	267.23
17	A	532	508	18.34
18	A	474	453	34.98
19	A	435	415	173.97
20	A	387	370	155.29
21	A	382	364	72.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	0.126	0.002
N2	-0.115	1.404	0.018
N3	-1.032	-0.820	0.027
N4	1.239	-0.462	-0.052
H5	-1.081	1.738	-0.086
H6	-1.988	-0.516	0.126
H7	-0.871	-1.726	-0.390
H8	2.001	0.202	-0.097
H9	1.399	-1.307	0.480

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2826	1.3875	1.3876	1.9341	2.0760	2.0763	2.0214	2.0702
N2	1.2826		2.4061	2.3067	1.0271	2.6842	3.2460	2.4365	3.1396
N3	1.3875	2.4061		2.3003	2.5619	1.0079	1.0099	3.2023	2.5197
N4	1.3876	2.3067	2.3003		3.1975	3.2319	2.4831	1.0108	1.0113
H5	1.9341	1.0271	2.5619	3.1975		2.4392	3.4840	3.4435	3.9679
H6	2.0760	2.6842	1.0079	3.2319	2.4392		1.7253	4.0582	3.4954
H7	2.0763	3.2460	1.0099	2.4831	3.4840	1.7253		3.4710	2.4667
H8	2.0214	2.4365	3.2023	1.0108	3.4435	4.0582	3.4710		1.7235
H9	2.0702	3.1396	2.5197	1.0113	3.9679	3.4954	2.4667	1.7235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	113.269	C1	N3	H6	119.300
C1	N3	H7	119.170	C1	N4	H8	113.952
C1	N4	H9	118.465	N2	C1	N3	128.571
N2	C1	N4	119.455	N3	C1	N4	111.973
H6	N3	H7	117.522	H8	N4	H9	116.930

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: B1B95/3-21G*

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	0.724
2	N	-0.650
3	N	-0.795
4	N	-0.772
5	H	0.234
6	H	0.313
7	H	0.317
8	H	0.327
9	H	0.304

	x	y	z	Total
	-1.231	-2.905	0.123	3.158
CHELPG
AIM
ESP

	x	y	z
x	4.673	-0.399	-0.047
y	-0.399	5.398	-0.058
z	-0.047	-0.058	1.451

<r²>	72.630
(<r²>)^1/2	8.522

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)