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	hartrees
Energy at 0K	-185.581000
Energy at 298.15K
HF Energy	-185.438824
Nuclear repulsion energy	91.163418

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'	3235	3235	11.92	85.43	0.54	0.70
2	A'	3110	3110	14.61	85.21	0.15	0.27
3	A'	2197	2197	9.41	107.71	0.32	0.48
4	A'	1660	1660	18.83	11.10	0.26	0.41
5	A'	1544	1544	16.32	36.99	0.40	0.57
6	A'	1243	1243	3.94	5.40	0.74	0.85
7	A'	889	889	3.96	1.51	0.04	0.07
8	A'	611	611	3.04	2.56	0.45	0.62
9	A'	260	260	6.93	8.50	0.53	0.69
10	A"	1115	1115	28.44	0.00	0.75	0.86
11	A"	797	797	0.55	10.24	0.75	0.86
12	A"	400	400	6.50	0.97	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.100	-1.592
N2	-0.583	-0.498
C3	0.000	0.724
N4	0.390	1.837
H5	-0.440	-2.530
H6	1.189	-1.639

	C1	N2	C3	N4	H5	H6
C1		1.2896	2.3181	3.4410	1.0830	1.0894
N2	1.2896		1.3543	2.5300	2.0372	2.1072
C3	2.3181	1.3543		1.1793	3.2841	2.6451
N4	3.4410	2.5300	1.1793		4.4456	3.5662
H5	1.0830	2.0372	3.2841	4.4456		1.8569
H6	1.0894	2.1072	2.6451	3.5662	1.8569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	122.491	N2	C1	H5	118.060
N2	C1	H6	124.475	N2	C3	N4	173.827
H5	C1	H6	117.465

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

using model chemistry: B2PLYP/3-21G*

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	-0.093
2	N	-0.491
3	C	0.536
4	N	-0.398
5	H	0.233
6	H	0.213

	x	y	z	Total
	0.755	-4.019	0.000	4.089
CHELPG
AIM
ESP

	x	y	z
x	2.946	0.251	0.000
y	0.251	7.528	-0.001
z	0.000	-0.001	1.602

<r²>	72.526
(<r²>)^1/2	8.516

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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