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	hartrees
Energy at 0K	-319.687975
Energy at 298.15K	-319.697275
Nuclear repulsion energy	71.780716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3619	3583	74.85
2	A'	3566	3530	41.07
3	A'	3460	3425	6.86
4	A'	3147	3116	1004.19
5	A'	2974	2945	63.12
6	A'	2880	2851	306.70
7	A'	2862	2833	954.58
8	A'	1709	1692	582.88
9	A'	1669	1652	79.32
10	A'	1604	1588	0.17
11	A'	1583	1567	0.03
12	A'	1381	1367	21.28
13	A'	1368	1354	16.75
14	A'	1323	1309	30.25
15	A'	1312	1299	90.13
16	A'	1126	1115	60.66
17	A'	1087	1076	1.30
18	A'	1072	1061	10.37
19	A'	633	627	8.12
20	A'	573	567	6.46
21	A'	238	235	97.44
22	A'	178	177	1.92
23	A'	160	158	0.26
24	A"	1027	1016	22.08
25	A"	1006	996	0.01
26	A"	900	891	27.15
27	A"	803	795	5.40
28	A"	729	722	117.93
29	A"	513	508	78.06
30	A"	367	363	56.42
31	A"	161	159	4.26
32	A"	115	114	79.79
33	A"	58	58	6.97

Atom	x (Å)	y (Å)
H1	-0.026	-1.285
N2	-1.055	-1.505
N3	1.703	-0.691
C4	-1.976	-0.528
O5	-1.736	0.687
C6	1.963	0.580
N7	1.004	1.528
H8	0.000	1.271
H9	-1.367	-2.469
H10	-3.026	-0.897
H11	2.565	-1.237
H12	2.989	0.980
H13	1.267	2.502

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0523	1.8281	2.0924	2.6101	2.7261	2.9953	2.5564	1.7886	3.0252	2.5914	3.7712	4.0018
N2	1.0523		2.8756	1.3432	2.2954	3.6678	3.6656	2.9700	1.0129	2.0627	3.6299	4.7468	4.6312
N3	1.8281	2.8756		3.6830	3.7044	1.2969	2.3261	2.5981	3.5473	4.7335	1.0205	2.1087	3.2228
C4	2.0924	1.3432	3.6830		1.2384	4.0918	3.6204	2.6725	2.0347	1.1127	4.5965	5.1896	4.4383
O5	2.6101	2.2954	3.7044	1.2384		3.6999	2.8656	1.8313	3.1775	2.0432	4.7115	4.7340	3.5084
C6	2.7261	3.6678	1.2969	4.0918	3.6999		1.3483	2.0810	4.5142	5.2027	1.9140	1.1019	2.0447
N7	2.9953	3.6656	2.3261	3.6204	2.8656	1.3483		1.0362	4.6467	4.7032	3.1750	2.0596	1.0093
H8	2.5564	2.9700	2.5981	2.6725	1.8313	2.0810	1.0362		3.9819	3.7227	3.5876	3.0035	1.7663
H9	1.7886	1.0129	3.5473	2.0347	3.1775	4.5142	4.6467	3.9819		2.2857	4.1201	5.5560	5.6255
H10	3.0252	2.0627	4.7335	1.1127	2.0432	5.2027	4.7032	3.7227	2.2857		5.6014	6.3014	5.4757
H11	2.5914	3.6299	1.0205	4.5965	4.7115	1.9140	3.1750	3.5876	4.1201	5.6014		2.2573	3.9583
H12	3.7712	4.7468	2.1087	5.1896	4.7340	1.1019	2.0596	3.0035	5.5560	6.3014	2.2573		2.2989
H13	4.0018	4.6312	3.2228	4.4383	3.5084	2.0447	1.0093	1.7663	5.6255	5.4757	3.9583	2.2989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	121.245	H1	N2	H9	119.988
H1	N3	C6	120.520	H1	N3	H11	128.679
N2	H1	N3	173.103	N2	C4	O5	125.476
N2	C4	H10	113.928	N3	C6	N7	123.122
N3	C6	H12	122.856	C4	N2	H9	118.767
C4	O5	H8	119.810	O5	C4	H10	120.595
O5	H8	N7	175.729	C6	N3	H11	110.801
C6	N7	H8	120.995	C6	N7	H13	119.587
N7	C6	H12	114.022	H8	N7	H13	119.418

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

using model chemistry: PBEPBE_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	-0.481
4	C	0.000
5	O	0.000
6	C	-0.070
7	N	-0.096
8	H	0.105
9	H	0.000
10	H	0.000
11	H	0.089
12	H	0.408
13	H	0.043

	x	y	z	Total
	1.670	-0.978	0.000	1.936
CHELPG
AIM
ESP

	x	y	z
x	5.285	-0.488	-0.000
y	-0.488	6.979	0.001
z	-0.000	0.001	3.836

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE_cp_opt/aug-cc-pVTZ

States and conformations

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