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	hartrees
Energy at 0K	-186.706578
Energy at 298.15K
HF Energy	-186.706578
Nuclear repulsion energy	91.912310

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'	3109	3087	6.26	94.20	0.58	0.73
2	A'	2989	2968	19.81	112.28	0.13	0.22
3	A'	2208	2193	17.78	186.76	0.28	0.44
4	A'	1639	1627	19.59	50.20	0.25	0.39
5	A'	1452	1442	9.66	24.83	0.43	0.60
6	A'	1179	1171	10.21	3.11	0.75	0.86
7	A'	943	937	5.51	2.13	0.01	0.02
8	A'	608	604	4.16	4.28	0.23	0.37
9	A'	243	241	5.03	9.15	0.49	0.65
10	A"	1038	1031	19.63	0.26	0.75	0.86
11	A"	756	751	1.37	3.19	0.75	0.86
12	A"	354	351	6.76	0.43	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.104	-1.571
N2	-0.588	-0.490
C3	0.000	0.710
N4	0.390	1.815
H5	-0.438	-2.521
H6	1.203	-1.592

	C1	N2	C3	N4	H5	H6
C1		1.2831	2.2829	3.3977	1.0938	1.0991
N2	1.2831		1.3360	2.5036	2.0365	2.1023
C3	2.2829	1.3360		1.1719	3.2602	2.5968
N4	3.3977	2.5036	1.1719		4.4142	3.5023
H5	1.0938	2.0365	3.2602	4.4142		1.8855
H6	1.0991	2.1023	2.5968	3.5023	1.8855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	121.281	N2	C1	H5	117.689
N2	C1	H6	123.711	N2	C3	N4	173.321
H5	C1	H6	118.600

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

using model chemistry: PBEPBE/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	-0.045
2	N	-0.065
3	C	-0.030
4	N	-0.087
5	H	0.130
6	H	0.098

	x	y	z	Total
	0.406	-4.286	0.000	4.305
CHELPG
AIM
ESP

	x	y	z
x	4.144	0.338	0.000
y	0.338	9.005	0.000
z	0.000	0.000	2.996

<r²>	71.256
(<r²>)^1/2	8.441

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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