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	hartrees
Energy at 0K	-319.909775
Energy at 298.15K	-319.919028
Nuclear repulsion energy	71.928873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3691	3536	70.09
2	A	3659	3505	50.61
3	A	3515	3368	0.60
4	A	3376	3234	707.26
5	A	3180	3046	709.26
6	A	3066	2937	114.79
7	A	2970	2845	209.39
8	A	1814	1738	503.62
9	A	1758	1684	110.86
10	A	1690	1619	11.19
11	A	1671	1601	5.56
12	A	1453	1392	45.95
13	A	1442	1381	12.71
14	A	1382	1324	29.09
15	A	1354	1297	88.61
16	A	1169	1120	76.78
17	A	1129	1082	1.77
18	A	1113	1067	2.60
19	A	1067	1023	7.96
20	A	1053	1009	0.44
21	A	900	862	110.14
22	A	806	772	5.35
23	A	753	722	172.94
24	A	645	618	11.69
25	A	587	563	6.93
26	A	478	458	111.00
27	A	355	340	107.98
28	A	231	221	71.48
29	A	179	171	1.68
30	A	161	154	2.82
31	A	147	141	4.96
32	A	122	117	107.69
33	A	58	55	7.21

Atom	x (Å)	y (Å)	z (Å)
H1	0.476	1.213	0.018
N2	1.507	1.104	0.023
N3	-1.441	1.182	-0.012
C4	2.074	-0.116	-0.005
O5	1.472	-1.187	-0.045
C6	-2.078	0.061	-0.023
N7	-1.466	-1.142	0.083
H8	-0.442	-1.200	0.041
H9	2.092	1.925	0.063
H10	3.181	-0.083	0.009
H11	-2.095	1.961	-0.066
H12	-3.171	-0.013	-0.094
H13	-1.993	-1.980	-0.100

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0368	1.9167	2.0789	2.5997	2.8021	3.0524	2.5815	1.7669	3.0000	2.6781	3.8492	4.0378
N2	1.0368		2.9485	1.3455	2.2924	3.7337	3.7255	3.0173	1.0095	2.0525	3.7028	4.8108	4.6659
N3	1.9167	2.9485		3.7467	3.7545	1.2899	2.3256	2.5830	3.6108	4.7919	1.0183	2.1048	3.2114
C4	2.0789	1.3455	3.7467		1.2298	4.1560	3.6863	2.7401	2.0423	1.1078	4.6576	5.2470	4.4745
O5	2.5997	2.2924	3.7545	1.2298		3.7629	2.9404	1.9158	3.1756	2.0359	4.7569	4.7894	3.5541
C6	2.8021	3.7337	1.2899	4.1560	3.7629		1.3536	2.0662	4.5689	5.2615	1.9004	1.0978	2.0444
N7	3.0524	3.7255	2.3256	3.6863	2.9404	1.3536		1.0259	4.6970	4.7664	3.1688	2.0529	1.0074
H8	2.5815	3.0173	2.5830	2.7401	1.9158	2.0662	1.0259		4.0233	3.7917	3.5678	2.9789	1.7415
H9	1.7669	1.0095	3.6108	2.0423	3.1756	4.5689	4.6970	4.0233		2.2851	4.1888	5.6111	5.6536
H10	3.0000	2.0525	4.7919	1.1078	2.0359	5.2615	4.7664	3.7917	2.2851		5.6583	6.3537	5.5117
H11	2.6781	3.7028	1.0183	4.6576	4.7569	1.9004	3.1688	3.5678	4.1888	5.6583		2.2484	3.9425
H12	3.8492	4.8108	2.1048	5.2470	4.7894	1.0978	2.0529	2.9789	5.6111	6.3537	2.2484		2.2935
H13	4.0378	4.6659	3.2114	4.4745	3.5541	2.0444	1.0074	1.7415	5.6536	5.5117	3.9425	2.2935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.990	H1	N2	H9	119.408
H1	N3	C6	120.558	H1	N3	H11	129.087
N2	H1	N3	172.984	N2	C4	O5	125.723
N2	C4	H10	113.219	N3	C6	N7	123.211
N3	C6	H12	123.447	C4	N2	H9	119.595
C4	O5	H8	119.569	O5	C4	H10	121.057
O5	H8	N7	176.385	C6	N3	H11	110.286
C6	N7	H8	119.902	C6	N7	H13	119.257
N7	C6	H12	113.325	H8	N7	H13	117.849

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

using model chemistry: B3LYPultrafine_cp_opt/6-31G*

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	-0.600
4	C	0.000
5	O	0.000
6	C	0.227
7	N	-0.698
8	H	0.341
9	H	0.000
10	H	0.000
11	H	0.281
12	H	0.116
13	H	0.333

	x	y	z	Total
	-1.283	1.560	-0.347	2.050
CHELPG
AIM
ESP

	x	y	z
x	3.590	0.034	0.117
y	0.034	5.514	-0.048
z	0.117	-0.048	1.588

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp_opt/6-31G*

States and conformations

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