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	hartrees
Energy at 0K	-186.710107
Energy at 298.15K
HF Energy	-186.710107
Nuclear repulsion energy	92.793375

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'	3206	3206	3.91	81.39	0.59	0.74
2	A'	3085	3085	15.19	98.73	0.12	0.21
3	A'	2335	2335	36.60	202.55	0.27	0.42
4	A'	1729	1729	33.49	59.64	0.22	0.37
5	A'	1501	1501	14.56	22.43	0.41	0.58
6	A'	1228	1228	10.95	3.43	0.74	0.85
7	A'	977	977	5.86	1.59	0.05	0.09
8	A'	642	642	5.07	3.45	0.20	0.33
9	A'	254	254	5.91	9.14	0.50	0.67
10	A"	1105	1105	18.60	0.50	0.75	0.86
11	A"	786	786	1.76	3.41	0.75	0.86
12	A"	382	382	8.54	0.35	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.086	-1.548
N2	-0.604	-0.483
C3	0.000	0.707
N4	0.425	1.782
H5	-0.444	-2.496
H6	1.178	-1.560

	C1	N2	C3	N4	H5	H6
C1		1.2691	2.2567	3.3470	1.0863	1.0912
N2	1.2691		1.3342	2.4872	2.0197	2.0816
C3	2.2567	1.3342		1.1556	3.2339	2.5549
N4	3.3470	2.4872	1.1556		4.3653	3.4259
H5	1.0863	2.0197	3.2339	4.3653		1.8720
H6	1.0912	2.0816	2.5549	3.4259	1.8720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.174	N2	C1	H5	117.857
N2	C1	H6	123.577	N2	C3	N4	174.663
H5	C1	H6	118.566

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

using model chemistry: PBE1PBE/Def2TZVPP

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	0.020
2	N	-0.189
3	C	-0.019
4	N	-0.038
5	H	0.120
6	H	0.105

	x	y	z	Total
	0.413	-4.509	0.000	4.528
CHELPG
AIM
ESP

	x	y	z
x	4.154	0.380	0.000
y	0.380	8.592	0.000
z	0.000	0.000	3.114

<r²>	69.960
(<r²>)^1/2	8.364

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

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

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