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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	-148.735026
Energy at 298.15K	-148.737334
Nuclear repulsion energy	59.096918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3412	36.44
2	A'	2373	2290	94.58
3	A'	1605	1549	35.95
4	A'	1104	1065	6.26
5	A'	641	619	194.60
6	A'	491	474	30.52
7	A"	3631	3504	58.39
8	A"	1199	1157	0.01
9	A"	411	397	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.217	0.000
N2	-0.027	1.384	0.000
N3	0.105	-1.125	0.000
H4	-0.272	-1.559	0.840
H5	-0.272	-1.559	-0.840

	C1	N2	N3	H4	H5
C1		1.1664	1.3462	1.9835	1.9835
N2	1.1664		2.5116	3.0695	3.0695
N3	1.3462	2.5116		1.0179	1.0179
H4	1.9835	3.0695	1.0179		1.6805
H5	1.9835	3.0695	1.0179	1.6805

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B3PW91/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	-148.732967
Energy at 298.15K
HF Energy	-148.732967
Nuclear repulsion energy	59.268791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3617	3490	67.12
2	A₁	2374	2291	125.05
3	A₁	1572	1517	45.57
4	A₁	1144	1104	9.40
5	B₁	526	508	0.07
6	B₁	469i	453i	257.75
7	B₂	3746	3615	103.01
8	B₂	1117	1078	2.14
9	B₂	404	390	0.30

Atom	y (Å)	z (Å)
C1	0.000	0.218
N2	0.000	1.386
N3	0.000	-1.110
H4	0.871	-1.621
H5	-0.871	-1.621

	C1	N2	N3	H4	H5
C1		1.1681	1.3285	2.0349	2.0349
N2	1.1681		2.4966	3.1307	3.1307
N3	1.3285	2.4966		1.0099	1.0099
H4	2.0349	3.1307	1.0099		1.7429
H5	2.0349	3.1307	1.0099	1.7429

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	113.343		C1	N3	H5	113.343
N2	C1	N3	176.867		H4	N3	H5	111.273

Number	Element	Mulliken
1	C	0.019
2	N	-0.166
3	N	-0.149
4	H	0.148
5	H	0.148

	x	y	z	Total
	-1.077	-4.316	0.000	4.449
CHELPG
AIM
ESP

	x	y	z
x	1.780	0.028	0.000
y	0.028	4.773	0.000
z	0.000	0.000	2.187

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)