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	hartrees
Energy at 0K	-186.874381
Energy at 298.15K
HF Energy	-186.874381
Nuclear repulsion energy	92.833795

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'	3208	3208	3.46	80.59	0.59	0.74
2	A'	3089	3089	15.45	101.90	0.09	0.17
3	A'	2333	2333	39.89	230.90	0.23	0.37
4	A'	1726	1726	32.94	65.64	0.21	0.35
5	A'	1505	1505	15.73	22.38	0.38	0.55
6	A'	1229	1229	11.22	2.83	0.67	0.81
7	A'	973	973	6.00	2.08	0.08	0.14
8	A'	642	642	5.08	4.38	0.15	0.26
9	A'	254	254	6.14	8.51	0.45	0.62
10	A"	1109	1109	19.02	1.00	0.75	0.86
11	A"	786	786	1.67	1.85	0.75	0.86
12	A"	381	381	8.48	0.21	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.089	-1.548
N2	-0.602	-0.483
C3	0.000	0.708
N4	0.420	1.783
H5	-0.440	-2.495
H6	1.178	-1.559

	C1	N2	C3	N4	H5	H6
C1		1.2686	2.2572	3.3469	1.0846	1.0895
N2	1.2686		1.3345	2.4861	2.0178	2.0798
C3	2.2572	1.3345		1.1543	3.2325	2.5548
N4	3.3469	2.4861	1.1543		4.3632	3.4269
H5	1.0846	2.0178	3.2325	4.3632		1.8691
H6	1.0895	2.0798	2.5548	3.4269	1.8691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.219	N2	C1	H5	117.848
N2	C1	H6	123.586	N2	C3	N4	174.553
H5	C1	H6	118.566

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

using model chemistry: mPW1PW91/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	-0.345
2	N	-0.483
3	C	0.515
4	N	-1.055
5	H	0.596
6	H	0.772

	x	y	z	Total
	0.421	-4.537	0.000	4.556
CHELPG
AIM
ESP

	x	y	z
x	4.575	0.355	0.000
y	0.355	8.828	0.000
z	0.000	0.000	3.633

<r²>	69.954
(<r²>)^1/2	8.364

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

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