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	hartrees
Energy at 0K	-320.065957
Energy at 298.15K	-320.075315
Counterpoise corrected energy	-320.065665
CP Energy at 298.15K	-320.074978
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	229.459071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3700	3580	86.92
2	A'	3658	3539	60.15
3	A'	3538	3423	8.74
4	A'	3335	3227	769.94
5	A'	3131	3029	733.82
6	A'	3051	2952	102.43
7	A'	2956	2860	172.36
8	A'	1758	1701	628.77
9	A'	1716	1660	111.42
10	A'	1659	1605	3.20
11	A'	1639	1586	2.33
12	A'	1429	1383	36.40
13	A'	1421	1375	18.10
14	A'	1362	1318	44.80
15	A'	1341	1298	105.69
16	A'	1157	1119	79.91
17	A'	1117	1080	1.22
18	A'	1105	1069	2.68
19	A'	642	621	9.94
20	A'	588	569	6.88
21	A'	220	212	82.19
22	A'	170	164	1.68
23	A'	155	150	0.78
24	A"	1067	1033	9.78
25	A"	1058	1023	0.18
26	A"	894	865	49.79
27	A"	802	776	0.20
28	A"	755	731	123.22
29	A"	510	493	87.10
30	A"	368	356	68.48
31	A"	172	166	1.94
32	A"	127	123	89.86
33	A"	61	59	8.15

Atom	x (Å)	y (Å)
H1	-0.037	-1.306
N2	-1.042	-1.548
N3	1.744	-0.620
C4	-1.980	-0.593
O5	-1.765	0.614
C6	1.963	0.647
N7	0.984	1.568
H8	0.000	1.291
H9	-1.323	-2.512
H10	-3.012	-0.982
H11	2.612	-1.140
H12	2.970	1.072
H13	1.217	2.543

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0333	1.9088	2.0696	2.5826	2.7960	3.0506	2.5979	1.7629	2.9923	2.6548	3.8338	4.0479
N2	1.0333		2.9363	1.3387	2.2794	3.7216	3.7169	3.0247	1.0045	2.0499	3.6769	4.7914	4.6727
N3	1.9088	2.9363		3.7241	3.7189	1.2854	2.3163	2.5869	3.6038	4.7695	1.0123	2.0890	3.2058
C4	2.0696	1.3387	3.7241		1.2261	4.1342	3.6686	2.7340	2.0285	1.1023	4.6249	5.2227	4.4782
O5	2.5826	2.2794	3.7189	1.2261		3.7284	2.9095	1.8906	3.1571	2.0249	4.7151	4.7567	3.5510
C6	2.7960	3.7216	1.2854	4.1342	3.7284		1.3450	2.0664	4.5588	5.2351	1.9008	1.0924	2.0374
N7	3.0506	3.7169	2.3163	3.6686	2.9095	1.3450		1.0218	4.6876	4.7400	3.1601	2.0473	1.0016
H8	2.5979	3.0247	2.5869	2.7340	1.8906	2.0664	1.0218		4.0274	3.7735	3.5684	2.9778	1.7451
H9	1.7629	1.0045	3.6038	2.0285	3.1571	4.5588	4.6876	4.0274		2.2795	4.1678	5.5924	5.6571
H10	2.9923	2.0499	4.7695	1.1023	2.0249	5.2351	4.7400	3.7735	2.2795		5.6264	6.3244	5.5046
H11	2.6548	3.6769	1.0123	4.6249	4.7151	1.9008	3.1601	3.5684	4.1678	5.6264		2.2403	3.9379
H12	3.8338	4.7914	2.0890	5.2227	4.7567	1.0924	2.0473	2.9778	5.5924	6.3244	2.2403		2.2883
H13	4.0479	4.6727	3.2058	4.4782	3.5510	2.0374	1.0016	1.7451	5.6571	5.5046	3.9379	2.2883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.967	H1	N2	H9	119.790
H1	N3	C6	120.924	H1	N3	H11	127.999
N2	H1	N3	172.456	N2	C4	O5	125.369
N2	C4	H10	113.886	N3	C6	N7	123.402
N3	C6	H12	122.731	C4	N2	H9	119.242
C4	O5	H8	121.133	O5	C4	H10	120.746
O5	H8	N7	174.722	C6	N3	H11	111.077
C6	N7	H8	121.026	C6	N7	H13	119.791
N7	C6	H12	113.867	H8	N7	H13	119.183

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.367
2	N	-0.253
3	N	-0.419
4	C	-0.122
5	O	-0.641
6	C	-0.118
7	N	-0.247
8	H	0.319
9	H	0.048
10	H	0.521
11	H	0.019
12	H	0.483
13	H	0.045

	x	y	z	Total
	1.597	-1.017	0.000	1.893
CHELPG
AIM
ESP

	x	y	z
x	10.049	0.107	0.000
y	0.107	11.210	0.000
z	0.000	0.000	6.205

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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