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	hartrees
Energy at 0K	-204.186254
Energy at 298.15K	-204.194157
HF Energy	-204.186254
Nuclear repulsion energy	125.249008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3889	3533	21.61
2	A	3881	3526	28.75
3	A	3786	3439	17.32
4	A	3777	3432	27.34
5	A	3750	3407	3.89
6	A	1903	1729	419.82
7	A	1795	1630	158.71
8	A	1774	1612	43.78
9	A	1579	1434	136.28
10	A	1304	1185	40.42
11	A	1235	1122	57.99
12	A	1194	1085	29.91
13	A	1005	913	13.89
14	A	897	815	95.31
15	A	871	791	206.38
16	A	714	649	179.75
17	A	630	572	238.15
18	A	588	534	18.46
19	A	518	471	0.33
20	A	424	385	17.39
21	A	380	345	64.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	0.125	-0.000
N2	-0.242	1.362	0.007
N3	-0.955	-0.895	0.077
N4	1.276	-0.358	-0.083
H5	-1.222	1.566	-0.021
H6	-1.897	-0.607	-0.061
H7	-0.724	-1.706	-0.455
H8	1.946	0.370	0.023
H9	1.460	-1.136	0.513

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2571	1.3870	1.3842	1.8772	2.0171	2.0140	1.9803	2.0101
N2	1.2571		2.3687	2.2960	1.0016	2.5737	3.1400	2.4023	3.0649
N3	1.3870	2.3687		2.2998	2.4776	0.9950	0.9964	3.1656	2.4655
N4	1.3842	2.2960	2.2998		3.1536	3.1827	2.4394	0.9961	0.9969
H5	1.8772	1.0016	2.4776	3.1536		2.2758	3.3379	3.3865	3.8443
H6	2.0171	2.5737	0.9950	3.1827	2.2758		1.6553	3.9667	3.4465
H7	2.0140	3.1400	0.9964	2.4394	3.3379	1.6553		3.4158	2.4550
H8	1.9803	2.4023	3.1656	0.9961	3.3865	3.9667	3.4158		1.6572
H9	2.0101	3.0649	2.4655	0.9969	3.8443	3.4465	2.4550	1.6572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.928	C1	N3	H6	114.732
C1	N3	H7	114.352	C1	N4	H8	111.561
C1	N4	H9	114.179	N2	C1	N3	127.161
N2	C1	N4	120.664	N3	C1	N4	112.174
H6	N3	H7	112.454	H8	N4	H9	112.511

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: HF/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	0.521
2	N	-0.516
3	N	-0.516
4	N	-0.502
5	H	0.145
6	H	0.210
7	H	0.220
8	H	0.229
9	H	0.210

	x	y	z	Total
	-0.941	-2.767	-0.006	2.922
CHELPG
AIM
ESP

	x	y	z
x	4.855	-0.396	0.044
y	-0.396	5.637	-0.010
z	0.044	-0.010	2.774

<r²>	71.721
(<r²>)^1/2	8.469

All results from a given calculation for CH5N3 (Guanidine)

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

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)