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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	-148.768503
Energy at 298.15K	-148.770791
Nuclear repulsion energy	59.533296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3580	3437	42.21
2	A'	2387	2291	105.47
3	A'	1631	1566	48.67
4	A'	1111	1067	8.12
5	A'	583	559	172.66
6	A'	495	475	88.50
7	A"	3676	3529	60.57
8	A"	1194	1146	0.27
9	A"	420	403	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.219	0.000
N2	-0.031	1.374	0.000
N3	0.096	-1.115	0.000
H4	-0.229	-1.565	0.842
H5	-0.229	-1.565	-0.842

	C1	N2	N3	H4	H5
C1		1.1556	1.3372	1.9857	1.9857
N2	1.1556		2.4921	3.0635	3.0635
N3	1.3372	2.4921		1.0087	1.0087
H4	1.9857	3.0635	1.0087		1.6846
H5	1.9857	3.0635	1.0087	1.6846

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B1B95/6-311G**

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	-148.764241
Energy at 298.15K
HF Energy	-148.764241
Nuclear repulsion energy	59.730943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3659	3513	69.26
2	A₁	2399	2303	133.94
3	A₁	1619	1554	56.98
4	A₁	1148	1102	11.07
5	B₁	543	521	0.75
6	B₁	405i	389i	289.96
7	B₂	3778	3627	97.26
8	B₂	1138	1093	3.55
9	B₂	416	400	0.14

	C1	N2	N3	H4	H5
C1		1.1554	1.3224	2.0231	2.0231
N2	1.1554		2.4778	3.1073	3.1073
N3	1.3224	2.4778		1.0019	1.0019
H4	2.0231	3.1073	1.0019		1.7284
H5	2.0231	3.1073	1.0019	1.7284

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	114.936		C1	N3	H5	114.936
N2	C1	N3	177.395		H4	N3	H5	113.227

Number	Element	Mulliken
1	C	0.237
2	N	-0.299
3	N	-0.451
4	H	0.257
5	H	0.257

	x	y	z	Total
	-0.986	-4.455	0.000	4.563
CHELPG
AIM
ESP

	x	y	z
x	1.883	-0.013	0.000
y	-0.013	4.902	0.000
z	0.000	0.000	2.260

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B1B95/6-311G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)