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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	-148.784055
Energy at 298.15K	-148.786344
Nuclear repulsion energy	59.555676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3440	44.17
2	A'	2396	2292	109.21
3	A'	1640	1569	50.04
4	A'	1118	1069	8.15
5	A'	579	553	158.54
6	A'	495	474	107.78
7	A"	3692	3532	64.18
8	A"	1200	1148	0.32
9	A"	422	404	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.219	0.000
N2	-0.027	1.374	0.000
N3	0.092	-1.114	0.000
H4	-0.228	-1.566	0.843
H5	-0.228	-1.566	-0.843

	C1	N2	N3	H4	H5
C1		1.1552	1.3363	1.9870	1.9870
N2	1.1552		2.4908	3.0648	3.0648
N3	1.3363	2.4908		1.0084	1.0084
H4	1.9870	3.0648	1.0084		1.6865
H5	1.9870	3.0648	1.0084	1.6865

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	-148.782994
Energy at 298.15K
HF Energy	-148.782994
Nuclear repulsion energy	59.684058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3659	3500	68.62
2	A₁	2395	2291	134.32
3	A₁	1623	1553	57.55
4	A₁	1148	1099	10.92
5	B₁	544	521	0.78
6	B₁	400i	382i	292.51
7	B₂	3777	3613	98.69
8	B₂	1142	1093	3.55
9	B₂	417	399	0.14

	C1	N2	N3	H4	H5
C1		1.1566	1.3231	2.0244	2.0244
N2	1.1566		2.4797	3.1096	3.1096
N3	1.3231	2.4797		1.0028	1.0028
H4	2.0244	3.1096	1.0028		1.7301
H5	2.0244	3.1096	1.0028	1.7301

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	115.159		C1	N3	H5	115.159
N2	C1	N3	177.388		H4	N3	H5	113.494

Number	Element	Mulliken
1	C	0.269
2	N	-0.321
3	N	-0.460
4	H	0.256
5	H	0.256

	x	y	z	Total
	-0.985	-4.509	0.000	4.616
CHELPG
AIM
ESP

	x	y	z
x	1.885	-0.008	0.000
y	-0.008	4.897	0.000
z	0.000	0.000	2.254

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)