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	hartrees
Energy at 0K	-186.934136
Energy at 298.15K
HF Energy	-186.934136
Nuclear repulsion energy	92.371181

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	3081	6.41	88.64	0.58	0.74
2	A'	3064	2967	18.14	103.62	0.12	0.21
3	A'	2274	2202	27.48	192.55	0.28	0.43
4	A'	1684	1631	25.35	52.55	0.23	0.38
5	A'	1505	1458	13.67	29.21	0.40	0.57
6	A'	1223	1184	10.84	3.24	0.74	0.85
7	A'	952	922	5.73	1.56	0.02	0.04
8	A'	626	606	4.21	3.66	0.22	0.36
9	A'	249	241	5.44	8.92	0.49	0.66
10	A"	1090	1056	18.85	0.38	0.75	0.86
11	A"	779	754	1.26	3.51	0.75	0.86
12	A"	367	356	7.52	0.36	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.100	-1.559
N2	-0.595	-0.489
C3	0.000	0.709
N4	0.400	1.800
H5	-0.432	-2.506
H6	1.191	-1.574

	C1	N2	C3	N4	H5	H6
C1		1.2764	2.2708	3.3729	1.0859	1.0907
N2	1.2764		1.3374	2.4957	2.0237	2.0896
C3	2.2708	1.3374		1.1620	3.2440	2.5753
N4	3.3729	2.4957	1.1620		4.3857	3.4657
H5	1.0859	2.0237	3.2440	4.3857		1.8713
H6	1.0907	2.0896	2.5753	3.4657	1.8713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.611	N2	C1	H5	117.663
N2	C1	H6	123.764	N2	C3	N4	173.746
H5	C1	H6	118.573

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

using model chemistry: TPSSh/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	-0.009
2	N	-0.111
3	C	0.024
4	N	-0.121
5	H	0.124
6	H	0.092

	x	y	z	Total
	0.442	-4.419	0.000	4.441
CHELPG
AIM
ESP

	x	y	z
x	4.045	0.327	0.000
y	0.327	8.677	0.000
z	0.000	0.000	2.948

<r²>	70.507
(<r²>)^1/2	8.397

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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