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	hartrees
Energy at 0K	-319.873321
Energy at 298.15K	-319.882550
HF Energy	-319.873321
Nuclear repulsion energy	229.725301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3650	3594	73.67
2	A	3597	3542	41.32
3	A	3480	3427	5.63
4	A	3220	3170	918.16
5	A	2990	2944	9.98
6	A	2961	2916	968.43
7	A	2881	2837	301.01
8	A	1719	1693	560.90
9	A	1685	1659	95.32
10	A	1627	1602	4.12
11	A	1603	1578	2.10
12	A	1394	1373	29.73
13	A	1387	1366	18.03
14	A	1338	1318	37.72
15	A	1315	1295	87.43
16	A	1136	1119	73.07
17	A	1096	1079	1.10
18	A	1081	1065	6.06
19	A	1037	1021	17.30
20	A	1020	1004	0.00
21	A	894	880	31.33
22	A	799	787	3.08
23	A	734	723	117.79
24	A	637	627	8.95
25	A	580	571	6.76
26	A	504	496	79.23
27	A	351	346	54.82
28	A	233	230	92.54
29	A	181	178	1.42
30	A	161	158	0.30
31	A	153	150	7.09
32	A	98	97	85.89
33	A	47	46	5.30

Atom	x (Å)	y (Å)	z (Å)
H1	0.426	1.208	-0.001
N2	1.463	1.107	0.001
N3	-1.425	1.179	-0.002
C4	2.049	-0.102	0.001
O5	1.458	-1.185	-0.002
C6	-2.052	0.048	0.001
N7	-1.423	-1.144	0.001
H8	-0.397	-1.202	-0.000
H9	2.045	1.930	0.004
H10	3.157	-0.061	0.003
H11	-2.079	1.955	-0.002
H12	-3.147	-0.028	0.002
H13	-1.962	-1.991	0.004

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0424	1.8509	2.0851	2.6055	2.7357	2.9913	2.5466	1.7729	3.0110	2.6142	3.7805	3.9918
N2	1.0424		2.8891	1.3427	2.2916	3.6712	3.6601	2.9653	1.0076	2.0567	3.6427	4.7480	4.6186
N3	1.8509	2.8891		3.7018	3.7277	1.2929	2.3226	2.5935	3.5502	4.7461	1.0155	2.1027	3.2147
C4	2.0851	1.3427	3.7018		1.2336	4.1031	3.6245	2.6817	2.0313	1.1088	4.6118	5.1961	4.4336
O5	2.6055	2.2916	3.7277	1.2336		3.7199	2.8811	1.8548	3.1692	2.0368	4.7297	4.7481	3.5141
C6	2.7357	3.6712	1.2929	4.1031	3.7199		1.3476	2.0742	4.5084	5.2095	1.9075	1.0979	2.0406
N7	2.9913	3.6601	2.3226	3.6245	2.8811	1.3476		1.0277	4.6339	4.7058	3.1679	2.0540	1.0041
H8	2.5466	2.9653	2.5935	2.6817	1.8548	2.0742	1.0277		3.9714	3.7323	3.5778	2.9906	1.7529
H9	1.7729	1.0076	3.5502	2.0313	3.1692	4.5084	4.6339	3.9714		2.2797	4.1243	5.5488	5.6062
H10	3.0110	2.0567	4.7461	1.1088	2.0368	5.2095	4.7058	3.7323	2.2797		5.6104	6.3037	5.4708
H11	2.6142	3.6427	1.0155	4.6118	4.7297	1.9075	3.1679	3.5778	4.1243	5.6104		2.2522	3.9477
H12	3.7805	4.7480	2.1027	5.1961	4.7481	1.0979	2.0540	2.9906	5.5488	6.3037	2.2522		2.2928
H13	3.9918	4.6186	3.2147	4.4336	3.5141	2.0406	1.0041	1.7529	5.6062	5.4708	3.9477	2.2928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	121.388	H1	N2	H9	119.705
H1	N3	C6	119.907	H1	N3	H11	129.218
N2	H1	N3	173.547	N2	C4	O5	125.560
N2	C4	H10	113.720	N3	C6	N7	123.171
N3	C6	H12	122.956	C4	N2	H9	118.907
C4	O5	H8	119.150	O5	C4	H10	120.720
O5	H8	N7	176.194	C6	N3	H11	110.875
C6	N7	H8	121.082	C6	N7	H13	119.673
N7	C6	H12	113.873	H8	N7	H13	119.246

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

using model chemistry: B97D3/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	0.389
2	N	-0.195
3	N	-0.363
4	C	-0.036
5	O	-0.632
6	C	-0.045
7	N	-0.171
8	H	0.326
9	H	-0.002
10	H	0.384
11	H	-0.024
12	H	0.370
13	H	0.000

	x	y	z	Total
	-1.271	1.437	0.015	1.918
CHELPG
AIM
ESP

	x	y	z
x	10.850	0.451	0.001
y	0.451	11.326	-0.001
z	0.001	-0.001	6.351

<r²>	217.301
(<r²>)^1/2	14.741

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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