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	hartrees
Energy at 0K	-318.140656
Energy at 298.15K	-318.150668
Nuclear repulsion energy	71.594486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3622	3495	54.10
2	A'	3572	3447	25.34
3	A'	3401	3282	1.11
4	A'	3149	3038	906.84
5	A'	3032	2926	128.34
6	A'	2944	2841	174.06
7	A'	2763	2666	1260.80
8	A'	1793	1730	158.12
9	A'	1757	1696	310.60
10	A'	1711	1651	27.91
11	A'	1662	1603	0.52
12	A'	1443	1392	32.58
13	A'	1414	1364	54.03
14	A'	1389	1340	22.19
15	A'	1351	1304	73.33
16	A'	1167	1126	82.75
17	A'	1140	1100	19.80
18	A'	1130	1090	3.40
19	A'	679	655	9.26
20	A'	605	584	6.28
21	A'	283	273	91.87
22	A'	208	201	2.09
23	A'	177	171	1.84
24	A"	1145	1105	193.01
25	A"	1087	1049	5.74
26	A"	1058	1021	101.29
27	A"	951	918	134.91
28	A"	772	745	119.25
29	A"	596	575	107.11
30	A"	459	443	71.66
31	A"	250	241	2.07
32	A"	183	177	65.76
33	A"	74	71	14.07

Atom	x (Å)	y (Å)
H1	0.000	1.274
N2	-1.038	1.503
N3	1.667	0.705
C4	-1.956	0.518
O5	-1.713	-0.710
C6	1.946	-0.563
N7	0.996	-1.528
H8	-0.013	-1.279
H9	-1.342	2.470
H10	-2.994	0.896
H11	2.507	1.296
H12	2.967	-0.961
H13	1.264	-2.502

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0630	1.7615	2.0972	2.6204	2.6755	2.9729	2.5521	1.7983	3.0174	2.5076	3.7143	3.9818
N2	1.0630		2.8203	1.3467	2.3130	3.6290	3.6495	2.9639	1.0143	2.0477	3.5515	4.7021	4.6194
N3	1.7615	2.8203		3.6282	3.6638	1.2977	2.3312	2.5995	3.4891	4.6647	1.0273	2.1128	3.2324
C4	2.0972	1.3467	3.6282		1.2513	4.0489	3.5912	2.6458	2.0470	1.1042	4.5310	5.1405	4.4146
O5	2.6204	2.3130	3.6638	1.2513		3.6615	2.8291	1.7919	3.2015	2.0539	4.6724	4.6865	3.4745
C6	2.6755	3.6290	1.2977	4.0489	3.6615		1.3543	2.0860	4.4734	5.1504	1.9414	1.0961	2.0561
N7	2.9729	3.6495	2.3312	3.5912	2.8291	1.3543		1.0394	4.6314	4.6677	3.2026	2.0514	1.0109
H8	2.5521	2.9639	2.5995	2.6458	1.7919	2.0860	1.0394		3.9773	3.6890	3.6029	2.9974	1.7690
H9	1.7983	1.0143	3.4891	2.0470	3.2015	4.4734	4.6314	3.9773		2.2817	4.0249	5.5084	5.6142
H10	3.0174	2.0477	4.6647	1.1042	2.0539	5.1504	4.6677	3.6890	2.2817		5.5156	6.2432	5.4473
H11	2.5076	3.5515	1.0273	4.5310	4.6724	1.9414	3.2026	3.6029	4.0249	5.5156		2.3028	3.9965
H12	3.7143	4.7021	2.1128	5.1405	4.6865	1.0961	2.0514	2.9974	5.5084	6.2432	2.3028		2.2974
H13	3.9818	4.6194	3.2324	4.4146	3.4745	2.0561	1.0109	1.7690	5.6142	5.4473	3.9965	2.2974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.538	H1	N2	H9	119.905
H1	N3	C6	121.245	H1	N3	H11	126.046
N2	H1	N3	173.608	N2	C4	O5	125.788
N2	C4	H10	112.958	N3	C6	N7	123.036
N3	C6	H12	123.701	C4	N2	H9	119.557
C4	O5	H8	119.729	O5	C4	H10	121.254
O5	H8	N7	175.370	C6	N3	H11	112.708
C6	N7	H8	120.685	C6	N7	H13	120.061
N7	C6	H12	113.263	H8	N7	H13	119.254

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

using model chemistry: B3LYPultrafine_cp_opt/3-21G

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	-0.595
4	C	0.000
5	O	0.000
6	C	0.295
7	N	-0.728
8	H	0.315
9	H	0.000
10	H	0.000
11	H	0.240
12	H	0.167
13	H	0.306

	x	y	z	Total
	2.056	1.098	0.000	2.331
CHELPG
AIM
ESP

	x	y	z
x	3.385	-0.486	0.000
y	-0.486	5.072	0.000
z	0.000	0.000	1.011

<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/3-21G

States and conformations

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