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	hartrees
Energy at 0K	-186.790085
Energy at 298.15K
HF Energy	-186.559502
Nuclear repulsion energy	92.375994

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'	3222	3222	4.10	81.67	0.58	0.73
2	A'	3099	3099	16.00	100.24	0.12	0.21
3	A'	2244	2244	22.76	185.87	0.26	0.42
4	A'	1685	1685	23.48	44.01	0.21	0.34
5	A'	1510	1510	15.99	28.43	0.37	0.54
6	A'	1235	1235	9.92	3.41	0.74	0.85
7	A'	949	949	6.07	1.50	0.06	0.11
8	A'	631	631	4.14	3.18	0.19	0.32
9	A'	253	253	5.83	8.77	0.51	0.67
10	A"	1103	1103	18.17	0.43	0.75	0.86
11	A"	780	780	1.20	3.27	0.75	0.86
12	A"	372	372	8.44	0.32	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.090	-1.552
N2	-0.613	-0.487
C3	0.000	0.708
N4	0.429	1.789
H5	-0.432	-2.501
H6	1.177	-1.554

	C1	N2	C3	N4	H5	H6
C1		1.2759	2.2617	3.3584	1.0826	1.0877
N2	1.2759		1.3427	2.5031	2.0219	2.0842
C3	2.2617	1.3427		1.1633	3.2375	2.5503
N4	3.3584	2.5031	1.1633		4.3754	3.4262
H5	1.0826	2.0219	3.2375	4.3754		1.8669
H6	1.0877	2.0842	2.5503	3.4262	1.8669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	119.453	N2	C1	H5	117.795
N2	C1	H6	123.523	N2	C3	N4	174.505
H5	C1	H6	118.681

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

using model chemistry: B2PLYP/Def2TZVPP

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	0.010
2	N	-0.210
3	C	0.034
4	N	-0.071
5	H	0.128
6	H	0.110

	x	y	z	Total
	0.448	-4.451	0.000	4.473
CHELPG
AIM
ESP

	x	y	z
x	4.178	0.356	0.000
y	0.356	8.497	-0.001
z	0.000	-0.001	3.131

<r²>	70.515
(<r²>)^1/2	8.397

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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