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	hartrees
Energy at 0K	-186.701697
Energy at 298.15K
HF Energy	-186.701697
Nuclear repulsion energy	92.804351

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'	3202	3202	3.20	80.39	0.59	0.74
2	A'	3083	3083	15.03	94.71	0.10	0.18
3	A'	2334	2334	40.07	226.89	0.24	0.39
4	A'	1727	1727	33.00	67.88	0.20	0.34
5	A'	1501	1501	15.51	20.58	0.41	0.58
6	A'	1228	1228	11.15	2.98	0.69	0.82
7	A'	977	977	6.00	2.08	0.07	0.13
8	A'	643	643	5.03	4.19	0.16	0.27
9	A'	255	255	6.15	8.77	0.47	0.64
10	A"	1104	1104	19.65	1.12	0.75	0.86
11	A"	785	785	1.81	2.15	0.75	0.86
12	A"	381	381	8.49	0.27	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.088	-1.548
N2	-0.603	-0.483
C3	0.000	0.707
N4	0.422	1.783
H5	-0.440	-2.496
H6	1.179	-1.559

	C1	N2	C3	N4	H5	H6
C1		1.2692	2.2563	3.3469	1.0862	1.0912
N2	1.2692		1.3340	2.4865	2.0200	2.0817
C3	2.2563	1.3340		1.1553	3.2336	2.5542
N4	3.3469	2.4865	1.1553		4.3651	3.4262
H5	1.0862	2.0200	3.2336	4.3651		1.8716
H6	1.0912	2.0817	2.5542	3.4262	1.8716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.138	N2	C1	H5	117.889
N2	C1	H6	123.576	N2	C3	N4	174.532
H5	C1	H6	118.535

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	0.267
2	N	-0.771
3	C	1.251
4	N	-1.054
5	H	0.155
6	H	0.153

	x	y	z	Total
	0.421	-4.545	0.000	4.564
CHELPG
AIM
ESP

	x	y	z
x	4.503	0.378	0.000
y	0.378	8.822	0.000
z	0.000	0.000	3.552

<r²>	70.008
(<r²>)^1/2	8.367

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

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