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	hartrees
Energy at 0K	-186.887196
Energy at 298.15K
HF Energy	-186.887196
Nuclear repulsion energy	92.024940

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'	3200	3200	4.12	86.94	0.60	0.75
2	A'	3070	3070	16.29	108.91	0.09	0.17
3	A'	2293	2293	34.36	240.44	0.23	0.37
4	A'	1694	1694	26.71	66.68	0.21	0.35
5	A'	1492	1492	14.33	25.19	0.38	0.55
6	A'	1217	1217	10.59	2.86	0.66	0.79
7	A'	954	954	5.79	2.09	0.07	0.13
8	A'	629	629	4.42	5.12	0.16	0.27
9	A'	253	253	5.94	8.72	0.45	0.62
10	A"	1104	1104	19.51	0.90	0.75	0.86
11	A"	774	774	1.33	1.87	0.75	0.86
12	A"	368	368	7.87	0.22	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.097	-1.562
N2	-0.603	-0.490
C3	0.000	0.711
N4	0.411	1.803
H5	-0.433	-2.516
H6	1.194	-1.571

	C1	N2	C3	N4	H5	H6
C1		1.2804	2.2754	3.3800	1.0917	1.0968
N2	1.2804		1.3440	2.5073	2.0335	2.0967
C3	2.2754	1.3440		1.1668	3.2565	2.5752
N4	3.3800	2.5073	1.1668		4.4014	3.4636
H5	1.0917	2.0335	3.2565	4.4014		1.8820
H6	1.0968	2.0967	2.5752	3.4636	1.8820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.209	N2	C1	H5	117.800
N2	C1	H6	123.583	N2	C3	N4	173.960
H5	C1	H6	118.617

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

using model chemistry: B3LYPultrafine/daug-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	0.782
2	N	0.747
3	C	0.403
4	N	-0.344
5	H	-0.820
6	H	-0.768

	x	y	z	Total
	0.461	-4.527	0.000	4.550
CHELPG
AIM
ESP

	x	y	z
x	4.712	0.342	0.000
y	0.342	9.170	0.000
z	0.000	0.000	3.735

<r²>	71.163
(<r²>)^1/2	8.436

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

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

States and conformations

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