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	hartrees
Energy at 0K	-186.946307
Energy at 298.15K
HF Energy	-186.946307
Nuclear repulsion energy	92.628584

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'	3181	3082	4.22	85.04	0.58	0.74
2	A'	3063	2968	17.46	106.80	0.10	0.18
3	A'	2298	2226	37.49	237.68	0.23	0.37
4	A'	1699	1646	29.22	64.96	0.21	0.35
5	A'	1505	1458	15.26	26.73	0.37	0.54
6	A'	1228	1190	11.43	2.90	0.64	0.78
7	A'	956	926	6.41	2.03	0.09	0.17
8	A'	634	615	5.41	4.99	0.16	0.27
9	A'	255	247	6.05	8.76	0.45	0.62
10	A"	1100	1066	18.40	1.09	0.75	0.86
11	A"	778	754	1.70	1.76	0.75	0.86
12	A"	373	362	8.52	0.22	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.092	-1.556
N2	-0.594	-0.486
C3	0.000	0.711
N4	0.409	1.792
H5	-0.439	-2.501
H6	1.181	-1.574

	C1	N2	C3	N4	H5	H6
C1		1.2714	2.2697	3.3637	1.0841	1.0891
N2	1.2714		1.3367	2.4893	2.0213	2.0820
C3	2.2697	1.3367		1.1556	3.2427	2.5725
N4	3.3637	2.4893	1.1556		4.3766	3.4537
H5	1.0841	2.0213	3.2427	4.3766		1.8669
H6	1.0891	2.0820	2.5725	3.4537	1.8669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.951	N2	C1	H5	117.992
N2	C1	H6	123.584	N2	C3	N4	174.332
H5	C1	H6	118.425

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	-0.594
2	N	-0.457
3	C	0.652
4	N	-0.574
5	H	0.535
6	H	0.439

	x	y	z	Total
	0.432	-4.524	0.000	4.545
CHELPG
AIM
ESP

	x	y	z
x	4.648	0.340	0.000
y	0.340	9.034	0.000
z	0.000	0.000	3.698

<r²>	70.519
(<r²>)^1/2	8.398

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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