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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	-148.777603
Energy at 298.15K	-148.779906
Nuclear repulsion energy	59.550215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3604	3439	34.94
2	A'	2395	2286	107.30
3	A'	1690	1613	55.76
4	A'	1117	1066	7.31
5	A'	592	565	199.24
6	A'	504	481	98.18
7	A"	3698	3529	49.77
8	A"	1224	1168	0.61
9	A"	424	405	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.219	0.000
N2	-0.024	1.374	0.000
N3	0.090	-1.114	0.000
H4	-0.230	-1.567	0.841
H5	-0.230	-1.567	-0.841

	C1	N2	N3	H4	H5
C1		1.1553	1.3366	1.9882	1.9882
N2	1.1553		2.4913	3.0666	3.0666
N3	1.3366	2.4913		1.0077	1.0077
H4	1.9882	3.0666	1.0077		1.6826
H5	1.9882	3.0666	1.0077	1.6826

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: mPW1PW91/6-311G*

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	-148.776473
Energy at 298.15K
HF Energy	-148.776473
Nuclear repulsion energy	59.681954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3666	3499	57.30
2	A₁	2394	2285	133.67
3	A₁	1662	1586	61.15
4	A₁	1150	1097	10.58
5	B₁	549	524	0.82
6	B₁	409i	391i	334.89
7	B₂	3782	3609	79.38
8	B₂	1161	1108	4.68
9	B₂	419	400	0.19

	C1	N2	N3	H4	H5
C1		1.1568	1.3230	2.0260	2.0260
N2	1.1568		2.4798	3.1119	3.1119
N3	1.3230	2.4798		1.0022	1.0022
H4	2.0260	3.1119	1.0022		1.7253
H5	2.0260	3.1119	1.0022	1.7253

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	115.295		C1	N3	H5	115.295
N2	C1	N3	177.335		H4	N3	H5	113.207

Number	Element	Mulliken
1	C	0.353
2	N	-0.320
3	N	-0.794
4	H	0.380
5	H	0.380

	x	y	z	Total
	-1.063	-4.517	0.000	4.640
CHELPG
AIM
ESP

	x	y	z
x	1.839	-0.004	0.000
y	-0.004	4.856	0.000
z	0.000	0.000	2.215

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: mPW1PW91/6-311G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)