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	hartrees
Energy at 0K	-186.664175
Energy at 298.15K
HF Energy	-186.664175
Nuclear repulsion energy	92.260591

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'	3226	3102	3.18	82.19	0.59	0.75
2	A'	3095	2976	14.42	103.11	0.09	0.17
3	A'	2332	2242	38.08	231.37	0.24	0.39
4	A'	1724	1658	30.79	67.50	0.21	0.35
5	A'	1489	1432	14.60	20.18	0.40	0.57
6	A'	1216	1170	10.79	2.72	0.70	0.82
7	A'	975	938	5.32	2.19	0.05	0.10
8	A'	636	611	4.19	4.36	0.15	0.26
9	A'	253	243	6.05	8.79	0.47	0.64
10	A"	1101	1058	20.16	0.96	0.75	0.86
11	A"	778	748	1.46	2.02	0.75	0.86
12	A"	373	359	7.90	0.23	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.091	-1.553
N2	-0.611	-0.486
C3	0.000	0.707
N4	0.427	1.792
H5	-0.439	-2.509
H6	1.189	-1.558

	C1	N2	C3	N4	H5	H6
C1		1.2771	2.2620	3.3615	1.0931	1.0980
N2	1.2771		1.3405	2.5028	2.0304	2.0946
C3	2.2620	1.3405		1.1653	3.2461	2.5579
N4	3.3615	2.5028	1.1653		4.3870	3.4350
H5	1.0931	2.0304	3.2461	4.3870		1.8855
H6	1.0980	2.0946	2.5579	3.4350	1.8855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	119.553	N2	C1	H5	117.669
N2	C1	H6	123.575	N2	C3	N4	174.349
H5	C1	H6	118.756

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

using model chemistry: PBE1PBE/aug-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	0.776
2	N	-0.219
3	C	0.097
4	N	-0.302
5	H	-0.210
6	H	-0.141

	x	y	z	Total
	0.433	-4.536	0.000	4.556
CHELPG
AIM
ESP

	x	y	z
x	4.580	0.385	0.000
y	0.385	8.951	0.000
z	0.000	0.000	3.601

<r²>	70.582
(<r²>)^1/2	8.401

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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