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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	³A^"
1	2	no	C*V	³Σ

	hartrees
Energy at 0K	-130.728228
Energy at 298.15K	-130.727615
HF Energy	-130.728228
Nuclear repulsion energy	47.492193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3145	20.04
2	A'	1656	1501	145.42
3	A'	1204	1091	5.31
4	A'	623	565	18.71
5	A'	389	353	0.53
6	A"	418	379	0.21

Atom	x (Å)	y (Å)
C1	0.228	-1.207
C2	0.000	0.091
N3	-0.337	1.233
H4	0.995	-1.941

	C1	C2	N3	H4
C1		1.3177	2.5046	1.0625
C2	1.3177		1.1909	2.2631
N3	2.5046	1.1909		3.4430
H4	1.0625	2.2631	3.4430

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	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	-130.726230
Energy at 298.15K
HF Energy	-130.726230
Nuclear repulsion energy	47.580595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3543	3211	58.76
2	Σ	1566	1419	134.42
3	Σ	1257	1139	0.00
4	Π	415	376	0.11
4	Π	415	376	0.11
5	Π	412i	374i	46.04
5	Π	412i	374i	46.04

	C1	C2	N3	H4
C1		1.2939	2.4897	1.0560
C2	1.2939		1.1958	2.3500
N3	2.4897	1.1958		3.5457
H4	1.0560	2.3500	3.5457

Number	Element	Mulliken
1	C	0.048
2	C	-0.030
3	N	-0.169
4	H	0.151

	x	y	z	Total
	1.123	-2.818	0.000	3.033
CHELPG
AIM
ESP

	x	y	z
x	2.677	-0.742	0.000
y	-0.742	5.880	0.000
z	0.000	0.000	2.473

<r²>	35.987
(<r²>)^1/2	5.999