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	hartrees
Energy at 0K	-319.803665
Energy at 298.15K	-319.812852
HF Energy	-319.411816
Nuclear repulsion energy	229.839443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3733	3582	92.16
2	A	3692	3542	65.46
3	A	3558	3414	5.67
4	A	3369	3233	777.90
5	A	3171	3042	697.54
6	A	3083	2958	101.04
7	A	2988	2866	180.04
8	A	1774	1702	541.15
9	A	1734	1663	98.97
10	A	1669	1601	3.21
11	A	1649	1582	1.09
12	A	1435	1376	35.09
13	A	1430	1372	16.27
14	A	1373	1317	35.15
15	A	1353	1298	99.21
16	A	1163	1116	78.96
17	A	1120	1074	0.90
18	A	1108	1063	3.49
19	A	1075	1031	9.70
20	A	1063	1019	0.09
21	A	889	853	45.44
22	A	796	764	4.89
23	A	747	716	115.36
24	A	645	618	10.25
25	A	588	565	7.51
26	A	490	470	85.96
27	A	329	316	58.24
28	A	229	220	80.25
29	A	177	170	2.15
30	A	155	149	2.82
31	A	155	149	8.37
32	A	83	79	104.86
33	A	44	42	5.65

Atom	x (Å)	y (Å)	z (Å)
H1	0.557	1.216	0.030
N2	1.570	1.095	0.035
N3	-1.478	1.183	-0.018
C4	2.116	-0.131	-0.009
O5	1.499	-1.184	-0.058
C6	-2.119	0.073	-0.029
N7	-1.525	-1.135	0.101
H8	-0.514	-1.205	0.061
H9	2.163	1.903	0.078
H10	3.218	-0.114	0.003
H11	-2.112	1.967	-0.090
H12	-3.206	0.013	-0.115
H13	-2.055	-1.959	-0.104

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0203	2.0359	2.0606	2.5798	2.9107	3.1413	2.6482	1.7471	2.9749	2.7756	3.9533	4.1141
N2	1.0203		3.0499	1.3432	2.2824	3.8288	3.8156	3.1048	1.0025	2.0443	3.7863	4.8995	4.7429
N3	2.0359	3.0499		3.8265	3.8035	1.2820	2.3215	2.5767	3.7125	4.8717	1.0112	2.0892	3.1959
C4	2.0606	1.3432	3.8265		1.2211	4.2397	3.7782	2.8418	2.0364	1.1022	4.7209	5.3246	4.5552
O5	2.5798	2.2824	3.8035	1.2211		3.8302	3.0286	2.0170	3.1603	2.0253	4.7930	4.8550	3.6383
C6	2.9107	3.8288	1.2820	4.2397	3.8302		1.3522	2.0535	4.6577	5.3401	1.8955	1.0919	2.0343
N7	3.1413	3.8156	2.3215	3.7782	3.0286	1.3522		1.0139	4.7780	4.8523	3.1632	2.0467	1.0013
H8	2.6482	3.1048	2.5767	2.8418	2.0170	2.0535	1.0139		4.1023	3.8887	3.5556	2.9596	1.7235
H9	1.7471	1.0025	3.7125	2.0364	3.1603	4.6577	4.7780	4.1023		2.2776	4.2788	5.6949	5.7221
H10	2.9749	2.0443	4.8717	1.1022	2.0253	5.3401	4.8523	3.8887	2.2776		5.7228	6.4259	5.5876
H11	2.7756	3.7863	1.0112	4.7209	4.7930	1.8955	3.1632	3.5556	4.2788	5.7228		2.2399	3.9269
H12	3.9533	4.8995	2.0892	5.3246	4.8550	1.0919	2.0467	2.9596	5.6949	6.4259	2.2399		2.2829
H13	4.1141	4.7429	3.1959	4.5552	3.6383	2.0343	1.0013	1.7235	5.7221	5.5876	3.9269	2.2829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.745	H1	N2	H9	119.467
H1	N3	C6	120.937	H1	N3	H11	128.028
N2	H1	N3	172.206	N2	C4	O5	125.697
N2	C4	H10	113.064	N3	C6	N7	123.577
N3	C6	H12	123.096	C4	N2	H9	119.788
C4	O5	H8	120.726	O5	C4	H10	121.239
O5	H8	N7	175.269	C6	N3	H11	110.940
C6	N7	H8	119.748	C6	N7	H13	118.870
N7	C6	H12	113.304	H8	N7	H13	117.579

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	H	0.209
2	N	-0.249
3	N	-0.389
4	C	0.195
5	O	-0.430
6	C	0.070
7	N	-0.268
8	H	0.226
9	H	0.159
10	H	0.081
11	H	0.134
12	H	0.100
13	H	0.161

	x	y	z
x	9.247	-0.496	-0.001
y	-0.496	9.827	-0.000
z	-0.001	-0.000	4.620

<r²>	217.780
(<r²>)^1/2	14.757

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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