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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	-147.988317
Energy at 298.15K	-147.990434
Nuclear repulsion energy	59.148746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3436	52.44
2	A'	2324	2298	120.04
3	A'	1532	1514	46.09
4	A'	1121	1109	8.82
5	A'	508	502	9.06
6	A'	394	389	212.37
7	A"	3579	3538	85.72
8	A"	1107	1095	0.38
9	A"	395	391	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.214	0.000
N2	-0.002	1.386	0.000
N3	0.063	-1.115	0.000
H4	-0.214	-1.591	0.860
H5	-0.214	-1.591	-0.860

	C1	N2	N3	H4	H5
C1		1.1722	1.3297	2.0101	2.0101
N2	1.1722		2.5012	3.1053	3.1053
N3	1.3297	2.5012		1.0213	1.0213
H4	2.0101	3.1053	1.0213		1.7201
H5	2.0101	3.1053	1.0213	1.7201

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: LSDA/aug-cc-pVDZ

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	-147.987930
Energy at 298.15K
HF Energy	-147.987930
Nuclear repulsion energy	59.218864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3518	3479	71.61
2	A₁	2326	2299	138.15
3	A₁	1531	1514	51.78
4	A₁	1140	1127	8.96
5	B₁	512	507	0.00
6	B₁	277i	274i	228.59
7	B₂	3636	3595	106.19
8	B₂	1074	1061	2.02
9	B₂	393	388	0.22

Atom	y (Å)	z (Å)
C1	0.000	0.215
N2	0.000	1.388
N3	0.000	-1.107
H4	0.875	-1.625
H5	-0.875	-1.625

	C1	N2	N3	H4	H5
C1		1.1731	1.3217	2.0373	2.0373
N2	1.1731		2.4948	3.1374	3.1374
N3	1.3217	2.4948		1.0172	1.0172
H4	2.0373	3.1374	1.0172		1.7509
H5	2.0373	3.1374	1.0172	1.7509

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	116.911		C1	N3	H5	116.911
N2	C1	N3	177.379		H4	N3	H5	114.726

Number	Element	Mulliken
1	C	-0.089
2	N	-0.105
3	N	0.154
4	H	0.020
5	H	0.020

	x	y	z	Total
	-0.812	-4.719	0.000	4.789
CHELPG
AIM
ESP

	x	y	z
x	3.115	0.011	0.000
y	0.011	6.030	0.000
z	0.000	0.000	3.211

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)