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	hartrees
Energy at 0K	-318.140664
Energy at 298.15K	-318.150689
Nuclear repulsion energy	71.594298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3622	3495	54.08
2	A	3571	3446	25.36
3	A	3401	3281	1.10
4	A	3149	3038	906.50
5	A	3032	2926	128.88
6	A	2944	2841	174.30
7	A	2763	2666	1260.54
8	A	1793	1730	155.99
9	A	1758	1696	311.26
10	A	1711	1651	29.28
11	A	1662	1603	0.51
12	A	1443	1392	32.70
13	A	1414	1364	54.05
14	A	1389	1340	22.22
15	A	1352	1304	73.31
16	A	1167	1126	82.51
17	A	1145	1105	192.58
18	A	1141	1101	20.30
19	A	1130	1091	3.16
20	A	1088	1050	5.45
21	A	1059	1021	102.16
22	A	952	918	134.92
23	A	774	747	119.13
24	A	679	655	9.26
25	A	605	584	6.27
26	A	598	577	107.26
27	A	462	446	72.11
28	A	283	273	91.89
29	A	251	242	2.07
30	A	208	201	2.04
31	A	185	179	65.50
32	A	178	171	1.86
33	A	75	72	13.69

Atom	x (Å)	y (Å)	z (Å)
H1	0.396	1.211	-0.000
N2	1.453	1.106	-0.000
N3	-1.366	1.188	0.000
C4	2.020	-0.116	0.000
O5	1.407	-1.207	-0.000
C6	-2.024	0.069	0.000
N7	-1.421	-1.143	-0.000
H8	-0.384	-1.219	-0.000
H9	2.043	1.931	0.000
H10	3.124	-0.079	0.000
H11	-1.981	2.010	0.000
H12	-3.119	0.008	0.000
H13	-1.978	-1.986	0.000

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0629	1.7616	2.0972	2.6204	2.6756	2.9729	2.5520	1.7982	3.0174	2.5077	3.7144	3.9818
N2	1.0629		2.8204	1.3467	2.3130	3.6290	3.6494	2.9638	1.0143	2.0477	3.5516	4.7021	4.6193
N3	1.7616	2.8204		3.6283	3.6639	1.2977	2.3312	2.5995	3.4891	4.6648	1.0273	2.1128	3.2323
C4	2.0972	1.3467	3.6283		1.2513	4.0489	3.5911	2.6456	2.0470	1.1042	4.5311	5.1405	4.4144
O5	2.6204	2.3130	3.6639	1.2513		3.6614	2.8290	1.7917	3.2015	2.0539	4.6724	4.6864	3.4744
C6	2.6756	3.6290	1.2977	4.0489	3.6614		1.3543	2.0860	4.4734	5.1503	1.9414	1.0961	2.0561
N7	2.9729	3.6494	2.3312	3.5911	2.8290	1.3543		1.0394	4.6313	4.6676	3.2026	2.0513	1.0109
H8	2.5520	2.9638	2.5995	2.6456	1.7917	2.0860	1.0394		3.9772	3.6889	3.6030	2.9974	1.7690
H9	1.7982	1.0143	3.4891	2.0470	3.2015	4.4734	4.6313	3.9772		2.2818	4.0251	5.5085	5.6140
H10	3.0174	2.0477	4.6648	1.1042	2.0539	5.1503	4.6676	3.6889	2.2818		5.5158	6.2432	5.4471
H11	2.5077	3.5516	1.0273	4.5311	4.6724	1.9414	3.2026	3.6030	4.0251	5.5158		2.3028	3.9965
H12	3.7144	4.7021	2.1128	5.1405	4.6864	1.0961	2.0513	2.9974	5.5085	6.2432	2.3028		2.2973
H13	3.9818	4.6193	3.2323	4.4144	3.4744	2.0561	1.0109	1.7690	5.6140	5.4471	3.9965	2.2973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.539	H1	N2	H9	119.904
H1	N3	C6	121.239	H1	N3	H11	126.050
N2	H1	N3	173.608	N2	C4	O5	125.787
N2	C4	H10	112.960	N3	C6	N7	123.037
N3	C6	H12	123.700	C4	N2	H9	119.558
C4	O5	H8	119.729	O5	C4	H10	121.253
O5	H8	N7	175.373	C6	N3	H11	112.711
C6	N7	H8	120.687	C6	N7	H13	120.057
N7	C6	H12	113.262	H8	N7	H13	119.255

All results from a given calculation for HCONH₂CN₂H₄ (formamide aminomethanimine dimer)

using model chemistry: B3LYP_cp_opt/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	H	0.000
2	N	0.000
3	N	-0.595
4	C	0.000
5	O	0.000
6	C	0.295
7	N	-0.728
8	H	0.315
9	H	0.000
10	H	0.000
11	H	0.240
12	H	0.167
13	H	0.306

	x	y	z	Total
	-1.613	1.682	0.000	2.330
CHELPG
AIM
ESP

	x	y	z
x	3.255	-0.030	0.001
y	-0.030	5.201	0.000
z	0.001	0.000	1.011

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for HCONH2CN2H4 (formamide aminomethanimine dimer)

using model chemistry: B3LYP_cp_opt/3-21G

States and conformations

All results from a given calculation for HCONH₂CN₂H₄ (formamide aminomethanimine dimer)