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	hartrees
Energy at 0K	-186.807533
Energy at 298.15K
HF Energy	-186.807533
Nuclear repulsion energy	92.138452

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'	3208	3208	4.10	84.14	0.60	0.75
2	A'	3078	3078	16.24	106.40	0.09	0.16
3	A'	2307	2307	34.46	234.46	0.23	0.37
4	A'	1707	1707	27.86	66.54	0.21	0.35
5	A'	1488	1488	13.82	22.08	0.39	0.56
6	A'	1214	1214	10.43	2.81	0.69	0.81
7	A'	966	966	5.51	2.24	0.05	0.09
8	A'	630	630	4.21	4.80	0.16	0.27
9	A'	252	252	5.96	8.65	0.45	0.62
10	A"	1100	1100	19.99	0.88	0.75	0.86
11	A"	775	775	1.31	1.84	0.75	0.86
12	A"	369	369	7.73	0.21	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.096	-1.558
N2	-0.604	-0.488
C3	0.000	0.709
N4	0.414	1.800
H5	-0.436	-2.513
H6	1.193	-1.568

	C1	N2	C3	N4	H5	H6
C1		1.2788	2.2691	3.3732	1.0925	1.0973
N2	1.2788		1.3407	2.5042	2.0319	2.0965
C3	2.2691	1.3407		1.1669	3.2510	2.5699
N4	3.3732	2.5042	1.1669		4.3956	3.4561
H5	1.0925	2.0319	3.2510	4.3956		1.8831
H6	1.0973	2.0965	2.5699	3.4561	1.8831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.025	N2	C1	H5	117.721
N2	C1	H6	123.661	N2	C3	N4	173.992
H5	C1	H6	118.617

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

using model chemistry: B3PW91/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	0.542
2	N	0.643
3	C	0.491
4	N	-0.445
5	H	-0.634
6	H	-0.597

	x	y	z	Total
	0.451	-4.526	0.000	4.549
CHELPG
AIM
ESP

	x	y	z
x	4.648	0.357	0.000
y	0.357	9.072	0.000
z	0.000	0.000	3.686

<r²>	70.803
(<r²>)^1/2	8.414

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

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

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