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	hartrees
Energy at 0K	-320.065665
Energy at 298.15K	-320.074978
Nuclear repulsion energy	72.236495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3701	3590	87.60
2	A'	3659	3549	60.01
3	A'	3538	3432	7.97
4	A'	3339	3239	758.89
5	A'	3135	3041	732.06
6	A'	3052	2960	99.67
7	A'	2956	2867	171.10
8	A'	1758	1705	630.53
9	A'	1716	1664	107.50
10	A'	1659	1609	3.30
11	A'	1639	1590	2.50
12	A'	1429	1386	38.22
13	A'	1422	1379	17.44
14	A'	1362	1321	45.21
15	A'	1341	1301	103.82
16	A'	1156	1122	82.54
17	A'	1116	1082	1.25
18	A'	1104	1071	2.92
19	A'	641	622	10.20
20	A'	587	569	7.26
21	A'	218	212	81.74
22	A'	169	164	1.67
23	A'	155	150	0.78
24	A"	1066	1034	9.08
25	A"	1056	1025	0.16
26	A"	888	861	50.13
27	A"	797	773	1.76
28	A"	751	728	121.76
29	A"	507	492	87.40
30	A"	364	353	69.46
31	A"	166	161	1.98
32	A"	119	116	90.25
33	A"	59	57	8.02

Atom	x (Å)	y (Å)
H1	-0.037	-1.307
N2	-1.041	-1.551
N3	1.746	-0.616
C4	-1.981	-0.597
O5	-1.768	0.610
C6	1.964	0.651
N7	0.983	1.571
H8	0.000	1.293
H9	-1.321	-2.516
H10	-3.012	-0.988
H11	2.615	-1.135
H12	2.970	1.077
H13	1.215	2.546

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0331	1.9123	2.0696	2.5829	2.7997	3.0540	2.6008	1.7627	2.9921	2.6578	3.8374	4.0513
N2	1.0331		2.9396	1.3388	2.2795	3.7252	3.7207	3.0285	1.0045	2.0498	3.6798	4.7949	4.6765
N3	1.9123	2.9396		3.7270	3.7214	1.2854	2.3164	2.5871	3.6072	4.7723	1.0124	2.0890	3.2059
C4	2.0696	1.3388	3.7270		1.2260	4.1378	3.6728	2.7385	2.0286	1.1022	4.6276	5.2263	4.4826
O5	2.5829	2.2795	3.7214	1.2260		3.7320	2.9140	1.8953	3.1572	2.0248	4.7175	4.7605	3.5558
C6	2.7997	3.7252	1.2854	4.1378	3.7320		1.3451	2.0664	4.5622	5.2387	1.9007	1.0923	2.0375
N7	3.0540	3.7207	2.3164	3.6728	2.9140	1.3451		1.0217	4.6913	4.7443	3.1602	2.0472	1.0016
H8	2.6008	3.0285	2.5871	2.7385	1.8953	2.0664	1.0217		4.0312	3.7781	3.5686	2.9776	1.7449
H9	1.7627	1.0045	3.6072	2.0286	3.1572	4.5622	4.6913	4.0312		2.2793	4.1709	5.5958	5.6607
H10	2.9921	2.0498	4.7723	1.1022	2.0248	5.2387	4.7443	3.7781	2.2793		5.6291	6.3280	5.5091
H11	2.6578	3.6798	1.0124	4.6276	4.7175	1.9007	3.1602	3.5686	4.1709	5.6291		2.2401	3.9379
H12	3.8374	4.7949	2.0890	5.2263	4.7605	1.0923	2.0472	2.9776	5.5958	6.3280	2.2401		2.2883
H13	4.0513	4.6765	3.2059	4.4826	3.5558	2.0375	1.0016	1.7449	5.6607	5.5091	3.9379	2.2883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.973	H1	N2	H9	119.783
H1	N3	C6	120.964	H1	N3	H11	127.969
N2	H1	N3	172.430	N2	C4	O5	125.382
N2	C4	H10	113.870	N3	C6	N7	123.412
N3	C6	H12	122.732	C4	N2	H9	119.244
C4	O5	H8	121.153	O5	C4	H10	120.747
O5	H8	N7	174.657	C6	N3	H11	111.067
C6	N7	H8	121.029	C6	N7	H13	119.799
N7	C6	H12	113.856	H8	N7	H13	119.172

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

using model chemistry: B3LYPultrafine_cp_opt/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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Number	Element	Mulliken
1	H	0.000
2	N	0.000
3	N	-0.503
4	C	0.000
5	O	0.000
6	C	-0.050
7	N	-0.146
8	H	0.118
9	H	0.000
10	H	0.000
11	H	0.086
12	H	0.449
13	H	0.045

	x	y	z	Total
	1.602	-1.013	0.000	1.895
CHELPG
AIM
ESP

	x	y	z
x	4.973	-0.520	0.000
y	-0.520	6.611	0.000
z	0.000	0.000	3.692

<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/aug-cc-pVTZ

States and conformations

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