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

	hartrees
Energy at 0K	-131.119769
Energy at 298.15K	-131.119176
HF Energy	-130.691853
Nuclear repulsion energy	47.188790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3394	3215	29.27
2	A'	1839	1742	43.04
3	A'	1174	1112	11.15
4	A'	590	559	30.12
5	A'	403	382	5.20
6	A"	448	425	1.87

Atom	x (Å)	y (Å)
C1	0.055	-1.234
C2	0.000	0.092
N3	-0.147	1.278
H4	0.699	-2.090

	C1	C2	N3	H4
C1		1.3270	2.5200	1.0713
C2	1.3270		1.1951	2.2914
N3	2.5200	1.1951		3.4728
H4	1.0713	2.2914	3.4728

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

State 1 (³A^") , Conformer 1 (CS)

State 1 (³Σ) , Conformer 2 (C*V)

State 2 (¹A^') , Conformer 1 (CS)

State 2 () , Conformer 2 ()

	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	-131.118140
Energy at 298.15K
HF Energy	-130.689891
Nuclear repulsion energy	47.326813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3482	3299	74.15
2	Σ	1698	1609	52.09
3	Σ	1252	1186	6.17
4	Π	445	421	0.16
4	Π	445	421	0.16
5	Π	401i	379i	48.86
5	Π	401i	379i	48.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.212
C2	0.000	0.000	0.083
N3	0.000	0.000	1.293
H4	0.000	0.000	-2.276

	C1	C2	N3	H4
C1		1.2950	2.5046	1.0638
C2	1.2950		1.2096	2.3588
N3	2.5046	1.2096		3.5684
H4	1.0638	2.3588	3.5684

	hartrees
Energy at 0K	-131.094997
Energy at 298.15K	-131.094444
HF Energy	-130.629525
Nuclear repulsion energy	46.768822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	2931	11.15
2	A'	2124	2013	42.24
3	A'	1070	1014	72.02
4	A'	979	928	0.63
5	A'	444	420	19.15
6	A"	320	303	12.93

Atom	x (Å)	y (Å)
C1	-0.053	-1.300
C2	0.000	0.098
N3	-0.095	1.271
H4	0.980	-1.685

	C1	C2	N3	H4
C1		1.3996	2.5714	1.1018
C2	1.3996		1.1763	2.0346
N3	2.5714	1.1763		3.1449
H4	1.1018	2.0346	3.1449

Number	Element	Mulliken
1	C	-0.247
2	C	0.180
3	N	-0.206
4	H	0.273

	x	y	z	Total
	0.000	0.000	-3.288	3.288
CHELPG
AIM
ESP

<r²>	35.992
(<r²>)^1/2	5.999

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

State 1 (3A") , Conformer 1 (CS)

State 1 (3Σ) , Conformer 2 (C*V)

State 2 (1A') , Conformer 1 (CS)

State 2 () , Conformer 2 ()

State 1 (³A^") , Conformer 1 (CS)

State 1 (³Σ) , Conformer 2 (C*V)

State 2 (¹A^') , Conformer 1 (CS)