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	hartrees
Energy at 0K	-186.805442
Energy at 298.15K
HF Energy	-186.805442
Nuclear repulsion energy	92.353795

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'	3252	3084	7.41	83.58	0.58	0.74
2	A'	3132	2970	15.21	87.92	0.14	0.24
3	A'	2352	2231	32.54	159.19	0.31	0.48
4	A'	1747	1656	35.07	42.65	0.26	0.41
5	A'	1529	1450	10.71	26.80	0.43	0.60
6	A'	1243	1179	8.75	5.02	0.75	0.86
7	A'	981	931	5.71	1.07	0.04	0.07
8	A'	626	594	4.39	2.97	0.33	0.50
9	A'	248	235	6.04	8.91	0.53	0.70
10	A"	1101	1044	20.70	0.10	0.75	0.86
11	A"	784	744	1.41	8.28	0.75	0.86
12	A"	372	353	9.57	0.85	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.092	-1.553
N2	-0.607	-0.487
C3	0.000	0.707
N4	0.421	1.793
H5	-0.433	-2.504
H6	1.185	-1.567

	C1	N2	C3	N4	H5	H6
C1		1.2749	2.2621	3.3620	1.0873	1.0921
N2	1.2749		1.3400	2.5013	2.0248	2.0921
C3	2.2621	1.3400		1.1644	3.2409	2.5645
N4	3.3620	2.5013	1.1644		4.3816	3.4459
H5	1.0873	2.0248	3.2409	4.3816		1.8699
H6	1.0921	2.0921	2.5645	3.4459	1.8699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	119.761	N2	C1	H5	117.779
N2	C1	H6	124.040	N2	C3	N4	174.234
H5	C1	H6	118.181

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

using model chemistry: mPW1PW91/6-31G*

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	-0.132
2	N	-0.368
3	C	0.535
4	N	-0.455
5	H	0.214
6	H	0.206

	x	y	z	Total
	0.535	-4.372	0.000	4.404
CHELPG
AIM
ESP

	x	y	z
x	3.433	0.375	0.000
y	0.375	7.977	0.000
z	0.000	0.000	2.039

<r²>	70.172
(<r²>)^1/2	8.377

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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