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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	-148.740280
Energy at 298.15K	-148.742510
HF Energy	-148.740280
Nuclear repulsion energy	58.509580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3410	3383	19.82
2	A'	2263	2244	71.35
3	A'	1620	1607	37.83
4	A'	1054	1045	5.13
5	A'	618	613	237.84
6	A'	467	463	20.39
7	A"	3497	3469	31.33
8	A"	1182	1172	0.08
9	A"	388	385	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.222	0.000
N2	-0.019	1.397	0.000
N3	0.089	-1.132	0.000
H4	-0.244	-1.592	0.850
H5	-0.244	-1.592	-0.850

	C1	N2	N3	H4	H5
C1		1.1745	1.3577	2.0182	2.0182
N2	1.1745		2.5315	3.1152	3.1152
N3	1.3577	2.5315		1.0218	1.0218
H4	2.0182	3.1152	1.0218		1.6995
H5	2.0182	3.1152	1.0218	1.6995

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: BLYP/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	-148.738441
Energy at 298.15K
HF Energy	-148.738441
Nuclear repulsion energy	58.691410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3507	3479	46.20
2	A₁	2265	2247	98.00
3	A₁	1596	1583	47.26
4	A₁	1096	1087	9.53
5	B₁	498	494	0.07
6	B₁	460i	457i	311.15
7	B₂	3610	3581	63.67
8	B₂	1107	1099	3.90
9	B₂	386	383	0.29

Atom	y (Å)	z (Å)
C1	0.000	0.220
N2	0.000	1.401
N3	0.000	-1.121
H4	0.873	-1.641
H5	-0.873	-1.641

	C1	N2	N3	H4	H5
C1		1.1814	1.3411	2.0552	2.0552
N2	1.1814		2.5225	3.1647	3.1647
N3	1.3411	2.5225		1.0159	1.0159
H4	2.0552	3.1647	1.0159		1.7462
H5	2.0552	3.1647	1.0159	1.7462

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	115.298		C1	N3	H5	115.298
N2	C1	N3	177.180		H4	N3	H5	112.524

Number	Element	Mulliken
1	C	0.454
2	N	-0.442
3	N	-0.701
4	H	0.345
5	H	0.345

	x	y	z	Total
	-1.211	-4.260	0.000	4.429
CHELPG
AIM
ESP

	x	y	z
x	1.637	0.073	0.000
y	0.073	5.006	0.000
z	0.000	0.000	2.166

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: BLYP/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)