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	hartrees
Energy at 0K	-317.772187
Energy at 298.15K	-317.782202
Nuclear repulsion energy	71.069740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3537	3505	44.74
2	A'	3468	3437	13.26
3	A'	3329	3298	1.05
4	A'	2955	2928	4.57
5	A'	2906	2879	1027.13
6	A'	2840	2814	642.97
7	A'	2427	2405	1451.48
8	A'	1749	1733	128.30
9	A'	1711	1695	293.03
10	A'	1663	1647	22.61
11	A'	1598	1584	7.14
12	A'	1392	1380	33.97
13	A'	1365	1352	26.19
14	A'	1349	1337	29.18
15	A'	1314	1303	41.15
16	A'	1138	1128	65.51
17	A'	1118	1108	5.25
18	A'	1101	1091	18.42
19	A'	674	667	6.85
20	A'	593	588	5.51
21	A'	315	312	110.05
22	A'	228	226	1.33
23	A'	184	182	1.37
24	A"	1159	1149	225.48
25	A"	1056	1046	26.75
26	A"	1017	1008	24.77
27	A"	955	947	100.42
28	A"	739	732	129.66
29	A"	592	587	100.80
30	A"	446	442	58.11
31	A"	244	242	2.03
32	A"	182	180	66.49
33	A"	74	73	12.76

Atom	x (Å)	y (Å)
H1	-0.001	-1.258
N2	-1.077	-1.443
N3	1.612	-0.804
C4	-1.958	-0.417
O5	-1.663	0.814
C6	1.952	0.463
N7	1.038	1.468
H8	0.000	1.256
H9	-1.436	-2.402
H10	-3.021	-0.754
H11	2.435	-1.433
H12	2.999	0.818
H13	1.354	2.437

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0925	1.6750	2.1300	2.6561	2.6021	2.9168	2.5139	1.8357	3.0617	2.4415	3.6477	3.9353
N2	1.0925		2.7639	1.3523	2.3318	3.5786	3.5984	2.9063	1.0241	2.0618	3.5119	4.6613	4.5790
N3	1.6750	2.7639		3.5901	3.6524	1.3114	2.3427	2.6155	3.4413	4.6326	1.0358	2.1342	3.2510
C4	2.1300	1.3523	3.5901		1.2653	4.0067	3.5391	2.5749	2.0534	1.1155	4.5082	5.1078	4.3715
O5	2.6561	2.3318	3.6524	1.2653		3.6314	2.7792	1.7207	3.2245	2.0745	4.6731	4.6618	3.4259
C6	2.6021	3.5786	1.3114	4.0067	3.6314		1.3579	2.1066	4.4365	5.1190	1.9562	1.1060	2.0627
N7	2.9168	3.5984	2.3427	3.5391	2.7792	1.3579		1.0596	4.5934	4.6274	3.2191	2.0654	1.0195
H8	2.5139	2.9063	2.6155	2.5749	1.7207	2.1066	1.0596		3.9303	3.6286	3.6274	3.0307	1.7967
H9	1.8357	1.0241	3.4413	2.0534	3.2245	4.4365	4.5934	3.9303		2.2865	3.9899	5.4806	5.5861
H10	3.0617	2.0618	4.6326	1.1155	2.0745	5.1190	4.6274	3.6286	2.2865		5.4973	6.2215	5.4151
H11	2.4415	3.5119	1.0358	4.5082	4.6731	1.9562	3.2191	3.6274	3.9899	5.4973		2.3205	4.0179
H12	3.6477	4.6613	2.1342	5.1078	4.6618	1.1060	2.0654	3.0307	5.4806	6.2215	2.3205		2.3079
H13	3.9353	4.5790	3.2510	4.3715	3.4259	2.0627	1.0195	1.7967	5.5861	5.4151	4.0179	2.3079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.841	H1	N2	H9	120.253
H1	N3	C6	120.744	H1	N3	H11	126.881
N2	H1	N3	174.046	N2	C4	O5	125.925
N2	C4	H10	112.979	N3	C6	N7	122.719
N3	C6	H12	123.757	C4	N2	H9	118.906
C4	O5	H8	118.355	O5	C4	H10	121.096
O5	H8	N7	176.625	C6	N3	H11	112.376
C6	N7	H8	120.746	C6	N7	H13	119.694
N7	C6	H12	113.524	H8	N7	H13	119.560

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

using model chemistry: PBEPBEultrafine_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	-0.580
4	C	0.000
5	O	0.000
6	C	0.241
7	N	-0.706
8	H	0.314
9	H	0.000
10	H	0.000
11	H	0.245
12	H	0.175
13	H	0.311

	x	y	z	Total
	2.123	-1.099	0.000	2.390
CHELPG
AIM
ESP

	x	y	z
x	3.568	-0.469	0.000
y	-0.469	5.248	0.000
z	0.000	0.000	1.041

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine_cp_opt/3-21G

States and conformations

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