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	hartrees
Energy at 0K	-186.769911
Energy at 298.15K
HF Energy	-186.769911
Nuclear repulsion energy	91.557043

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'	3144	3144	8.04	95.47	0.60	0.75
2	A'	3011	3011	23.96	119.78	0.10	0.18
3	A'	2208	2208	21.82	237.30	0.23	0.38
4	A'	1635	1635	18.63	64.23	0.21	0.35
5	A'	1462	1462	10.36	27.46	0.38	0.55
6	A'	1188	1188	9.95	2.65	0.68	0.81
7	A'	938	938	5.50	2.99	0.01	0.01
8	A'	611	611	3.32	6.01	0.17	0.29
9	A'	245	245	5.34	9.05	0.44	0.61
10	A"	1057	1057	19.76	0.87	0.75	0.86
11	A"	754	754	1.00	1.50	0.75	0.86
12	A"	348	348	6.42	0.23	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.108	-1.572
N2	-0.597	-0.493
C3	0.000	0.709
N4	0.392	1.821
H5	-0.427	-2.528
H6	1.210	-1.583

	C1	N2	C3	N4	H5	H6
C1		1.2889	2.2844	3.4049	1.0956	1.1011
N2	1.2889		1.3426	2.5162	2.0420	2.1092
C3	2.2844	1.3426		1.1783	3.2658	2.5918
N4	3.4049	2.5162	1.1783		4.4254	3.5003
H5	1.0956	2.0420	3.2658	4.4254		1.8899
H6	1.1011	2.1092	2.5918	3.5003	1.8899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.463	N2	C1	H5	117.594
N2	C1	H6	123.700	N2	C3	N4	173.040
H5	C1	H6	118.707

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

using model chemistry: B97D3/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	0.584
2	N	0.706
3	C	0.505
4	N	-0.428
5	H	-0.701
6	H	-0.665

	x	y	z	Total
	0.446	-4.416	0.000	4.438
CHELPG
AIM
ESP

	x	y	z
x	4.846	0.360	0.000
y	0.360	9.646	0.000
z	0.000	0.000	3.823

<r²>	71.698
(<r²>)^1/2	8.467

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

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

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