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	hartrees
Energy at 0K	-186.886258
Energy at 298.15K
HF Energy	-186.886258
Nuclear repulsion energy	92.004926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3201	3106	3.90	86.51	0.59	0.74
2	A'	3072	2981	16.09	106.86	0.10	0.18
3	A'	2294	2226	34.79	237.66	0.24	0.39
4	A'	1694	1644	26.94	67.18	0.21	0.35
5	A'	1490	1446	14.29	24.70	0.38	0.55
6	A'	1214	1178	10.75	2.78	0.68	0.81
7	A'	955	926	5.70	2.08	0.06	0.12
8	A'	628	609	4.38	4.89	0.16	0.27
9	A'	254	246	5.93	9.04	0.47	0.64
10	A"	1095	1062	19.74	1.00	0.75	0.86
11	A"	771	748	1.40	2.01	0.75	0.86
12	A"	367	356	7.86	0.23	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.096	-1.562
N2	-0.604	-0.490
C3	0.000	0.711
N4	0.413	1.803
H5	-0.436	-2.517
H6	1.194	-1.571

	C1	N2	C3	N4	H5	H6
C1		1.2806	2.2756	3.3801	1.0928	1.0979
N2	1.2806		1.3441	2.5078	2.0341	2.0976
C3	2.2756	1.3441		1.1671	3.2575	2.5757
N4	3.3801	2.5078	1.1671		4.4024	3.4632
H5	1.0928	2.0341	3.2575	4.4024		1.8844
H6	1.0979	2.0976	2.5757	3.4632	1.8844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.205	N2	C1	H5	117.755
N2	C1	H6	123.571	N2	C3	N4	174.035
H5	C1	H6	118.674

All results from a given calculation for H₂CNCN (cyanamide, methylene)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	C	0.961
2	N	-0.076
3	C	-0.112
4	N	-0.173
5	H	-0.337
6	H	-0.263

	x	y	z	Total
	0.456	-4.525	0.000	4.548
CHELPG
AIM
ESP

	x	y	z
x	4.635	0.363	0.000
y	0.363	9.157	0.000
z	0.000	0.000	3.645

<r²>	71.183
(<r²>)^1/2	8.437

All results from a given calculation for H2CNCN (cyanamide, methylene)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for H₂CNCN (cyanamide, methylene)