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	hartrees
Energy at 0K	-186.664940
Energy at 298.15K
HF Energy	-186.664940
Nuclear repulsion energy	92.275680

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'	3223	3223	3.34	82.44	0.60	0.75
2	A'	3092	3092	14.67	105.07	0.09	0.16
3	A'	2332	2332	37.77	234.16	0.22	0.37
4	A'	1724	1724	30.71	67.12	0.21	0.34
5	A'	1491	1491	14.59	20.61	0.40	0.57
6	A'	1218	1218	10.65	2.78	0.69	0.81
7	A'	975	975	5.41	2.20	0.05	0.10
8	A'	636	636	4.22	4.52	0.15	0.26
9	A'	253	253	6.04	8.49	0.45	0.62
10	A"	1107	1107	19.89	0.86	0.75	0.86
11	A"	780	780	1.38	1.90	0.75	0.86
12	A"	374	374	7.90	0.21	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	0.425	1.792
H5	-0.437	-2.509
H6	1.188	-1.557

	C1	N2	C3	N4	H5	H6
C1		1.2770	2.2618	3.3614	1.0923	1.0972
N2	1.2770		1.3405	2.5025	2.0299	2.0940
C3	2.2618	1.3405		1.1651	3.2454	2.5575
N4	3.3614	2.5025	1.1651		4.3862	3.4352
H5	1.0923	2.0299	3.2454	4.3862		1.8837
H6	1.0972	2.0940	2.5575	3.4352	1.8837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	119.549	N2	C1	H5	117.701
N2	C1	H6	123.587	N2	C3	N4	174.299
H5	C1	H6	118.712

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

using model chemistry: PBE1PBE/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	0.524
2	N	0.519
3	C	0.747
4	N	-0.598
5	H	-0.617
6	H	-0.574

	x	y	z	Total
	0.437	-4.536	0.000	4.557
CHELPG
AIM
ESP

	x	y	z
x	4.649	0.365	0.000
y	0.365	8.960	0.000
z	0.000	0.000	3.682

<r²>	70.564
(<r²>)^1/2	8.400

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

using model chemistry: PBE1PBE/daug-cc-pVDZ

States and conformations

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