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	hartrees
Energy at 0K	-319.944761
Energy at 298.15K	-319.954058
HF Energy	-319.944761
Nuclear repulsion energy	230.566842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3749	3584	89.87
2	A	3713	3550	65.96
3	A	3589	3431	6.72
4	A	3381	3232	789.66
5	A	3179	3039	728.18
6	A	3083	2948	98.73
7	A	2981	2850	173.02
8	A	1807	1727	621.61
9	A	1747	1670	111.16
10	A	1678	1604	6.88
11	A	1656	1583	3.56
12	A	1447	1383	29.36
13	A	1427	1364	15.29
14	A	1374	1314	30.34
15	A	1361	1301	114.25
16	A	1169	1117	80.44
17	A	1129	1079	0.91
18	A	1116	1067	4.10
19	A	1067	1020	7.72
20	A	1057	1011	0.57
21	A	902	862	53.86
22	A	804	769	1.02
23	A	755	722	123.90
24	A	654	625	10.93
25	A	596	570	7.51
26	A	516	493	89.94
27	A	366	350	72.74
28	A	232	222	84.05
29	A	180	172	1.58
30	A	158	151	0.99
31	A	155	148	0.77
32	A	84	80	99.75
33	A	52	50	2.14

Atom	x (Å)	y (Å)	z (Å)
H1	0.547	1.205	0.033
N2	1.562	1.093	0.038
N3	-1.480	1.177	-0.018
C4	2.113	-0.127	-0.010
O5	1.502	-1.177	-0.059
C6	-2.115	0.069	-0.030
N7	-1.518	-1.133	0.102
H8	-0.506	-1.198	0.067
H9	2.148	1.905	0.079
H10	3.217	-0.109	-0.001
H11	-2.113	1.961	-0.095
H12	-3.203	0.007	-0.121
H13	-2.043	-1.961	-0.100

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0207	2.0281	2.0569	2.5683	2.8955	3.1204	2.6245	1.7470	2.9760	2.7682	3.9401	4.0932
N2	1.0207		3.0433	1.3396	2.2722	3.8172	3.8000	3.0861	1.0022	2.0459	3.7780	4.8893	4.7262
N3	2.0281	3.0433		3.8227	3.7994	1.2766	2.3129	2.5681	3.7012	4.8698	1.0107	2.0851	3.1888
C4	2.0569	1.3396	3.8227		1.2155	4.2333	3.7697	2.8312	2.0339	1.1036	4.7147	5.3192	4.5440
O5	2.5683	2.2722	3.7994	1.2155		3.8264	3.0249	2.0127	3.1512	2.0204	4.7872	4.8523	3.6314
C6	2.8955	3.8172	1.2766	4.2333	3.8264		1.3488	2.0506	4.6424	5.3352	1.8928	1.0933	2.0328
N7	3.1204	3.8000	2.3129	3.7697	3.0249	1.3488		1.0144	4.7605	4.8452	3.1566	2.0463	1.0012
H8	2.6245	3.0861	2.5681	2.8312	2.0127	2.0506	1.0144		4.0828	3.8796	3.5478	2.9596	1.7239
H9	1.7470	1.0022	3.7012	2.0339	3.1512	4.6424	4.7605	4.0828		2.2816	4.2643	5.6806	5.7040
H10	2.9760	2.0459	4.8698	1.1036	2.0204	5.3352	4.8452	3.8796	2.2816		5.7184	6.4219	5.5772
H11	2.7682	3.7780	1.0107	4.7147	4.7872	1.8928	3.1566	3.5478	4.2643	5.7184		2.2379	3.9226
H12	3.9401	4.8893	2.0851	5.3192	4.8523	1.0933	2.0463	2.9596	5.6806	6.4219	2.2379		2.2842
H13	4.0932	4.7262	3.1888	4.5440	3.6314	2.0328	1.0012	1.7239	5.7040	5.5772	3.9226	2.2842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.661	H1	N2	H9	119.446
H1	N3	C6	120.659	H1	N3	H11	128.079
N2	H1	N3	172.731	N2	C4	O5	125.499
N2	C4	H10	113.383	N3	C6	N7	123.493
N3	C6	H12	123.054	C4	N2	H9	119.893
C4	O5	H8	120.548	O5	C4	H10	121.118
O5	H8	N7	175.404	C6	N3	H11	111.156
C6	N7	H8	119.718	C6	N7	H13	119.036
N7	C6	H12	113.435	H8	N7	H13	117.586

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

using model chemistry: wB97X-D/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	0.190
2	N	-0.207
3	N	-0.349
4	C	0.159
5	O	-0.390
6	C	0.039
7	N	-0.224
8	H	0.210
9	H	0.143
10	H	0.068
11	H	0.126
12	H	0.088
13	H	0.145

	x	y	z	Total
	-1.230	1.499	-0.020	1.940
CHELPG
AIM
ESP

	x	y	z
x	9.098	0.454	-0.000
y	0.454	9.646	0.001
z	-0.000	0.001	4.644

<r²>	216.404
(<r²>)^1/2	14.711

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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