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	hartrees
Energy at 0K	-186.640288
Energy at 298.15K
HF Energy	-186.640288
Nuclear repulsion energy	91.407307

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'	3144	3092	9.17	91.82	0.57	0.73
2	A'	3023	2974	18.40	96.91	0.14	0.25
3	A'	2219	2183	15.58	148.31	0.33	0.49
4	A'	1657	1629	21.47	35.43	0.26	0.41
5	A'	1476	1451	6.86	28.11	0.44	0.61
6	A'	1192	1172	7.95	5.30	0.74	0.85
7	A'	950	934	5.17	2.29	0.07	0.13
8	A'	593	583	3.36	3.73	0.33	0.49
9	A'	238	234	4.99	8.89	0.52	0.68
10	A"	1030	1013	21.66	0.13	0.75	0.86
11	A"	753	741	0.90	7.32	0.75	0.86
12	A"	345	339	7.29	1.02	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.113	-1.576
N2	-0.591	-0.496
C3	0.000	0.709
N4	0.380	1.829
H5	-0.424	-2.533
H6	1.216	-1.597

	C1	N2	C3	N4	H5	H6
C1		1.2896	2.2883	3.4154	1.0972	1.1027
N2	1.2896		1.3423	2.5194	2.0439	2.1157
C3	2.2883	1.3423		1.1823	3.2699	2.6070
N4	3.4154	2.5194	1.1823		4.4352	3.5259
H5	1.0972	2.0439	3.2699	4.4352		1.8880
H6	1.1027	2.1157	2.6070	3.5259	1.8880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.783	N2	C1	H5	117.595
N2	C1	H6	124.169	N2	C3	N4	172.652
H5	C1	H6	118.236

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.128
2	N	-0.324
3	C	0.499
4	N	-0.431
5	H	0.195
6	H	0.189

	x	y	z	Total
	0.513	-4.159	0.000	4.190
CHELPG
AIM
ESP

	x	y	z
x	3.501	0.354	0.000
y	0.354	8.519	0.000
z	0.000	0.000	2.070

<r²>	71.573
(<r²>)^1/2	8.460

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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