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	hartrees
Energy at 0K	-186.934002
Energy at 298.15K
HF Energy	-186.934002
Nuclear repulsion energy	92.579828

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'	3182	3182	4.17	85.24	0.58	0.73
2	A'	3064	3064	17.35	106.82	0.10	0.18
3	A'	2298	2298	37.08	237.76	0.23	0.37
4	A'	1698	1698	29.03	65.18	0.21	0.35
5	A'	1503	1503	15.22	26.83	0.37	0.54
6	A'	1226	1226	11.35	2.91	0.64	0.78
7	A'	955	955	6.34	2.01	0.09	0.17
8	A'	634	634	5.31	5.00	0.16	0.27
9	A'	255	255	6.01	8.75	0.45	0.62
10	A"	1100	1100	18.51	1.07	0.75	0.86
11	A"	779	779	1.65	1.77	0.75	0.86
12	A"	375	375	8.43	0.22	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.093	-1.557
N2	-0.595	-0.487
C3	0.000	0.711
N4	0.409	1.793
H5	-0.438	-2.502
H6	1.183	-1.573

	C1	N2	C3	N4	H5	H6
C1		1.2722	2.2702	3.3649	1.0845	1.0896
N2	1.2722		1.3376	2.4909	2.0219	2.0831
C3	2.2702	1.3376		1.1564	3.2435	2.5726
N4	3.3649	2.4909	1.1564		4.3783	3.4543
H5	1.0845	2.0219	3.2435	4.3783		1.8679
H6	1.0896	2.0831	2.5726	3.4543	1.8679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.871	N2	C1	H5	117.956
N2	C1	H6	123.591	N2	C3	N4	174.289
H5	C1	H6	118.453

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

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	-0.562
2	N	-0.349
3	C	0.301
4	N	-0.891
5	H	0.718
6	H	0.782

	x	y	z	Total
	0.436	-4.524	0.000	4.544
CHELPG
AIM
ESP

	x	y	z
x	4.658	0.338	0.000
y	0.338	9.045	0.000
z	0.000	0.000	3.706

<r²>	70.574
(<r²>)^1/2	8.401

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

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