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	hartrees
Energy at 0K	-186.812008
Energy at 298.15K
HF Energy	-186.812008
Nuclear repulsion energy	92.107604

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'	3130	3130	7.23	93.87	0.58	0.73
2	A'	3008	3008	23.38	118.16	0.10	0.19
3	A'	2211	2211	23.09	235.29	0.23	0.38
4	A'	1638	1638	20.44	62.11	0.21	0.35
5	A'	1470	1470	11.41	29.13	0.37	0.54
6	A'	1195	1195	10.66	2.68	0.67	0.80
7	A'	939	939	5.95	2.83	0.01	0.02
8	A'	615	615	4.13	5.82	0.17	0.29
9	A'	246	246	5.42	9.16	0.44	0.61
10	A"	1053	1053	19.05	0.96	0.75	0.86
11	A"	758	758	1.30	1.45	0.75	0.86
12	A"	355	355	6.96	0.23	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.102	-1.567
N2	-0.589	-0.489
C3	0.000	0.710
N4	0.393	1.809
H5	-0.436	-2.514
H6	1.196	-1.586

	C1	N2	C3	N4	H5	H6
C1		1.2808	2.2794	3.3892	1.0892	1.0947
N2	1.2808		1.3358	2.4995	2.0313	2.0958
C3	2.2794	1.3358		1.1677	3.2536	2.5891
N4	3.3892	2.4995	1.1677		4.4026	3.4893
H5	1.0892	2.0313	3.2536	4.4026		1.8777
H6	1.0947	2.0958	2.5891	3.4893	1.8777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	121.170	N2	C1	H5	117.761
N2	C1	H6	123.651	N2	C3	N4	173.512
H5	C1	H6	118.588

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

using model chemistry: B97D3/daug-cc-pVTZ

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	-0.116
2	N	-0.327
3	C	0.438
4	N	-1.041
5	H	0.428
6	H	0.618

	x	y	z	Total
	0.411	-4.412	0.000	4.432
CHELPG
AIM
ESP

	x	y	z
x	4.779	0.362	0.000
y	0.362	9.503	0.000
z	0.000	0.000	3.775

<r²>	71.097
(<r²>)^1/2	8.432

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

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

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