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	hartrees
Energy at 0K	-317.790852
Energy at 298.15K	-317.801023
Counterpoise corrected energy	-317.772187
CP Energy at 298.15K	-317.782202
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	231.773680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3496	46.07
2	A'	3459	3427	14.33
3	A'	3336	3306	1.86
4	A'	2972	2945	23.01
5	A'	2883	2857	0.94
6	A'	2801	2775	1968.95
7	A'	2280	2259	1553.86
8	A'	1773	1757	68.74
9	A'	1728	1712	290.05
10	A'	1664	1649	134.48
11	A'	1571	1557	18.80
12	A'	1389	1376	43.31
13	A'	1374	1362	8.79
14	A'	1352	1340	42.18
15	A'	1322	1310	30.93
16	A'	1144	1134	55.78
17	A'	1126	1116	8.76
18	A'	1111	1101	22.18
19	A'	687	680	5.79
20	A'	601	596	3.81
21	A'	344	341	131.86
22	A'	253	250	0.00
23	A'	196	195	0.99
24	A"	1201	1190	217.34
25	A"	1102	1092	50.11
26	A"	1016	1006	8.08
27	A"	985	976	58.08
28	A"	726	719	134.10
29	A"	605	599	91.87
30	A"	457	453	44.02
31	A"	255	253	1.00
32	A"	180	179	78.23
33	A"	82	82	10.57

Atom	x (Å)	y (Å)
H1	0.001	-1.251
N2	-1.092	-1.405
N3	1.562	-0.857
C4	-1.936	-0.357
O5	-1.609	0.873
C6	1.932	0.403
N7	1.050	1.428
H8	0.000	1.243
H9	-1.486	-2.352
H10	-3.013	-0.639
H11	2.362	-1.515
H12	2.993	0.713
H13	1.396	2.388

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.1036	1.6104	2.1325	2.6647	2.5431	2.8768	2.4935	1.8498	3.0751	2.3757	3.5786	3.8966
N2	1.1036		2.7103	1.3454	2.3360	3.5240	3.5518	2.8645	1.0249	2.0683	3.4554	4.6012	4.5361
N3	1.6104	2.7103		3.5335	3.6127	1.3139	2.3419	2.6175	3.3947	4.5804	1.0350	2.1239	3.2492
C4	2.1325	1.3454	3.5335		1.2726	3.9421	3.4787	2.5114	2.0444	1.1133	4.4505	5.0431	4.3166
O5	2.6647	2.3360	3.6127	1.2726		3.5725	2.7166	1.6513	3.2267	2.0625	4.6334	4.6045	3.3652
C6	2.5431	3.5240	1.3139	3.9421	3.5725		1.3521	2.1068	4.3902	5.0538	1.9657	1.1045	2.0555
N7	2.8768	3.5518	2.3419	3.4787	2.7166	1.3521		1.0662	4.5514	4.5582	3.2218	2.0699	1.0201
H8	2.4935	2.8645	2.6175	2.5114	1.6513	2.1068	1.0662		3.8894	3.5520	3.6307	3.0391	1.8052
H9	1.8498	1.0249	3.3947	2.0444	3.2267	4.3902	4.5514	3.8894		2.2950	3.9373	5.4265	5.5465
H10	3.0751	2.0683	4.5804	1.1133	2.0625	5.0538	4.5582	3.5520	2.2950		5.4455	6.1556	5.3473
H11	2.3757	3.4554	1.0350	4.4505	4.6334	1.9657	3.2218	3.6307	3.9373	5.4455		2.3153	4.0202
H12	3.5786	4.6012	2.1239	5.0431	4.6045	1.1045	2.0699	3.0391	5.4265	6.1556	2.3153		2.3140
H13	3.8966	4.5361	3.2492	4.3166	3.3652	2.0555	1.0201	1.8052	5.5465	5.3473	4.0202	2.3140

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.778	H1	N2	H9	120.647
H1	N3	C6	120.496	H1	N3	H11	126.420
N2	H1	N3	173.918	N2	C4	O5	126.303
N2	C4	H10	114.209	N3	C6	N7	122.907
N3	C6	H12	122.630	C4	N2	H9	118.575
C4	O5	H8	117.814	O5	C4	H10	119.488
O5	H8	N7	177.046	C6	N3	H11	113.084
C6	N7	H8	120.739	C6	N7	H13	119.455
N7	C6	H12	114.463	H8	N7	H13	119.806

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

using model chemistry: PBEPBEultrafine/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	0.360
2	N	-0.735
3	N	-0.629
4	C	0.357
5	O	-0.473
6	C	0.290
7	N	-0.734
8	H	0.342
9	H	0.295
10	H	0.166
11	H	0.265
12	H	0.190
13	H	0.305

	x	y	z	Total
	2.120	-1.192	0.000	2.432
CHELPG
AIM
ESP

	x	y	z
x	8.337	0.536	0.000
y	0.536	8.913	0.000
z	0.000	0.000	1.937

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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