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	hartrees
Energy at 0K	-205.321105
Energy at 298.15K	-205.328703
HF Energy	-205.321105
Nuclear repulsion energy	124.219303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3709	3553	21.57
2	A	3701	3545	26.83
3	A	3591	3440	8.94
4	A	3586	3435	23.62
5	A	3546	3397	7.91
6	A	1761	1687	344.94
7	A	1627	1559	150.79
8	A	1612	1544	33.48
9	A	1465	1403	103.04
10	A	1184	1134	28.07
11	A	1133	1085	64.75
12	A	1092	1046	12.68
13	A	961	920	15.63
14	A	803	769	51.19
15	A	761	729	118.84
16	A	630	603	165.76
17	A	561	538	224.70
18	A	533	511	17.66
19	A	470	450	0.20
20	A	399	382	22.23
21	A	358	342	44.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	0.120	-0.000
N2	-0.228	1.382	0.010
N3	-0.964	-0.896	0.077
N4	1.275	-0.371	-0.084
H5	-1.223	1.590	-0.043
H6	-1.917	-0.591	-0.047
H7	-0.746	-1.718	-0.468
H8	1.956	0.367	0.023
H9	1.464	-1.165	0.511

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2790	1.3900	1.3867	1.9002	2.0276	2.0314	1.9905	2.0280
N2	1.2790		2.3947	2.3111	1.0172	2.5976	3.1788	2.4084	3.0989
N3	1.3900	2.3947		2.3059	2.5021	1.0082	1.0102	3.1823	2.4815
N4	1.3867	2.3111	2.3059		3.1757	3.2002	2.4596	1.0098	1.0103
H5	1.9002	1.0172	2.5021	3.1757		2.2889	3.3688	3.4062	3.8880
H6	2.0276	2.5976	1.0082	3.2002	2.2889		1.6786	3.9906	3.4748
H7	2.0314	3.1788	1.0102	2.4596	3.3688	1.6786		3.4486	2.4802
H8	1.9905	2.4084	3.1823	1.0098	3.4062	3.9906	3.4486		1.6819
H9	2.0280	3.0989	2.4815	1.0103	3.8880	3.4748	2.4802	1.6819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.187	C1	N3	H6	114.513
C1	N3	H7	114.713	C1	N4	H8	111.347
C1	N4	H9	114.669	N2	C1	N3	127.544
N2	C1	N4	120.163	N3	C1	N4	112.291
H6	N3	H7	112.542	H8	N4	H9	112.737

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: B1B95/aug-cc-pVDZ

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	0.698
2	N	-0.277
3	N	-0.040
4	N	-0.074
5	H	-0.051
6	H	-0.038
7	H	-0.091
8	H	-0.023
9	H	-0.104

	x	y	z	Total
	-0.809	-2.722	-0.032	2.840
CHELPG
AIM
ESP

	x	y	z
x	6.629	-0.254	-0.002
y	-0.254	7.390	0.008
z	-0.002	0.008	4.546

<r²>	72.855
(<r²>)^1/2	8.536

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)