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	hartrees
Energy at 0K	-320.065666
Energy at 298.15K	-320.074978
Nuclear repulsion energy	72.236301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3702	3591	87.38
2	A	3660	3550	59.90
3	A	3537	3431	7.97
4	A	3338	3238	759.27
5	A	3135	3041	730.97
6	A	3053	2961	100.42
7	A	2957	2868	171.57
8	A	1758	1706	629.76
9	A	1716	1664	107.97
10	A	1659	1609	3.31
11	A	1639	1589	2.44
12	A	1429	1386	38.32
13	A	1422	1379	17.50
14	A	1362	1321	45.21
15	A	1341	1301	103.77
16	A	1156	1121	82.58
17	A	1116	1082	1.27
18	A	1104	1071	2.90
19	A	1066	1034	9.13
20	A	1057	1025	0.21
21	A	889	862	50.32
22	A	797	773	1.27
23	A	751	728	122.15
24	A	641	622	10.19
25	A	587	569	7.29
26	A	505	490	86.76
27	A	362	351	67.96
28	A	218	212	81.75
29	A	169	164	1.63
30	A	166	161	2.43
31	A	155	150	0.77
32	A	120	116	91.97
33	A	59	57	7.82

Atom	x (Å)	y (Å)	z (Å)
H1	-0.487	1.214	0.000
N2	-1.513	1.095	0.000
N3	1.425	1.182	0.000
C4	-2.065	-0.124	0.000
O5	-1.448	-1.183	-0.000
C6	2.068	0.068	0.000
N7	1.466	-1.134	0.000
H8	0.447	-1.213	-0.000
H9	-2.109	1.904	0.000
H10	-3.168	-0.115	0.000
H11	2.062	1.969	0.000
H12	3.159	0.016	0.000
H13	2.020	-1.968	-0.000

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0331	1.9125	2.0696	2.5828	2.7999	3.0542	2.6009	1.7627	2.9921	2.6581	3.8376	4.0514
N2	1.0331		2.9398	1.3388	2.2795	3.7253	3.7208	3.0285	1.0044	2.0498	3.6801	4.7951	4.6766
N3	1.9125	2.9398		3.7271	3.7213	1.2854	2.3164	2.5871	3.6074	4.7725	1.0124	2.0890	3.2059
C4	2.0696	1.3388	3.7271		1.2260	4.1378	3.6727	2.7384	2.0286	1.1022	4.6277	5.2263	4.4825
O5	2.5828	2.2795	3.7213	1.2260		3.7318	2.9138	1.8950	3.1572	2.0248	4.7174	4.7603	3.5556
C6	2.7999	3.7253	1.2854	4.1378	3.7318		1.3451	2.0663	4.5624	5.2387	1.9007	1.0923	2.0375
N7	3.0542	3.7208	2.3164	3.6727	2.9138	1.3451		1.0216	4.6914	4.7441	3.1602	2.0472	1.0016
H8	2.6009	3.0285	2.5871	2.7384	1.8950	2.0663	1.0216		4.0312	3.7779	3.5686	2.9776	1.7449
H9	1.7627	1.0044	3.6074	2.0286	3.1572	4.5624	4.6914	4.0312		2.2794	4.1713	5.5960	5.6608
H10	2.9921	2.0498	4.7725	1.1022	2.0248	5.2387	4.7441	3.7779	2.2794		5.6293	6.3279	5.5089
H11	2.6581	3.6801	1.0124	4.6277	4.7174	1.9007	3.1602	3.5686	4.1713	5.6293		2.2400	3.9378
H12	3.8376	4.7951	2.0890	5.2263	4.7603	1.0923	2.0472	2.9776	5.5960	6.3279	2.2400		2.2883
H13	4.0514	4.6766	3.2059	4.4825	3.5556	2.0375	1.0016	1.7449	5.6608	5.5089	3.9378	2.2883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.970	H1	N2	H9	119.785
H1	N3	C6	120.961	H1	N3	H11	127.975
N2	H1	N3	172.423	N2	C4	O5	125.381
N2	C4	H10	113.872	N3	C6	N7	123.415
N3	C6	H12	122.731	C4	N2	H9	119.245
C4	O5	H8	121.163	O5	C4	H10	120.748
O5	H8	N7	174.660	C6	N3	H11	111.064
C6	N7	H8	121.027	C6	N7	H13	119.798
N7	C6	H12	113.854	H8	N7	H13	119.175

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

using model chemistry: B3LYP_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
	1.151	1.504	0.000	1.894
CHELPG
AIM
ESP

	x	y	z
x	4.831	0.132	0.000
y	0.132	6.754	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: B3LYP_cp_opt/aug-cc-pVTZ

States and conformations

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