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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Cs	¹A^'
1	2	no	C2V	¹A₁

	hartrees
Energy at 0K	-148.720216
Energy at 298.15K	-148.722485
Nuclear repulsion energy	59.154233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3566	3412	40.32
2	A'	2378	2275	96.01
3	A'	1662	1590	49.39
4	A'	1112	1064	6.57
5	A'	594	568	239.35
6	A'	489	468	58.66
7	A"	3664	3506	57.41
8	A"	1207	1155	0.56
9	A"	412	394	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.218	0.000
N2	-0.034	1.384	0.000
N3	0.100	-1.121	0.000
H4	-0.230	-1.574	0.844
H5	-0.230	-1.574	-0.844

	C1	N2	N3	H4	H5
C1		1.1661	1.3434	1.9942	1.9942
N2	1.1661		2.5089	3.0820	3.0820
N3	1.3434	2.5089		1.0128	1.0128
H4	1.9942	3.0820	1.0128		1.6880
H5	1.9942	3.0820	1.0128	1.6880

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B3PW91/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-148.718882
Energy at 298.15K
HF Energy	-148.718882
Nuclear repulsion energy	59.293929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3640	3482	68.53
2	A₁	2377	2274	122.48
3	A₁	1640	1569	58.72
4	A₁	1148	1099	9.74
5	B₁	528	505	1.04
6	B₁	429i	410i	343.66
7	B₂	3753	3590	91.50
8	B₂	1144	1094	5.39
9	B₂	409	391	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.219
N2	0.000	1.386
N3	0.000	-1.110
H4	0.867	-1.623
H5	-0.867	-1.623

	C1	N2	N3	H4	H5
C1		1.1678	1.3287	2.0352	2.0352
N2	1.1678		2.4964	3.1315	3.1315
N3	1.3287	2.4964		1.0071	1.0071
H4	2.0352	3.1315	1.0071		1.7336
H5	2.0352	3.1315	1.0071	1.7336

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	114.911		C1	N3	H5	114.911
N2	C1	N3	177.420		H4	N3	H5	112.884

Number	Element	Mulliken
1	C	0.494
2	N	-0.460
3	N	-0.798
4	H	0.382
5	H	0.382

	x	y	z	Total
	-1.088	-4.426	0.000	4.558
CHELPG
AIM
ESP

	x	y	z
x	1.597	-0.021	0.000
y	-0.021	4.814	0.000
z	0.000	0.000	2.083

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B3PW91/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)