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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	-130.700409
Energy at 298.15K	-130.700032
HF Energy	-130.700409
Nuclear repulsion energy	47.532913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3413	3413	6.00
2	A'	2523	2523	5.99
3	A'	1083	1083	4.61
4	A'	1030	1030	10.82
5	A'	435	435	4.82
6	A"	493	493	6.10

Atom	x (Å)	y (Å)
C1	-0.291	-1.238
C2	0.000	0.132
N3	0.198	1.246
H4	0.362	-2.082

	C1	C2	N3	H4
C1		1.4010	2.5316	1.0666
C2	1.4010		1.1310	2.2433
N3	2.5316	1.1310		3.3315
H4	1.0666	2.2433	3.3315

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: ROHF/aug-cc-pVTZ

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	-130.684574
Energy at 298.15K
HF Energy	-130.684574
Nuclear repulsion energy	47.927919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3589	3589	111.96
2	Σ	2433	2433	23.39
3	Σ	1165	1165	0.52
4	Π	493	493	0.87
4	Π	493	493	0.87
5	Π	959i	959i	68.19
5	Π	959i	959i	68.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.226
C2	0.000	0.000	0.129
N3	0.000	0.000	1.265
H4	0.000	0.000	-2.278

	C1	C2	N3	H4
C1		1.3550	2.4910	1.0523
C2	1.3550		1.1360	2.4073
N3	2.4910	1.1360		3.5433
H4	1.0523	2.4073	3.5433

	hartrees
Energy at 0K	-130.666424
Energy at 298.15K	-130.665968
HF Energy	-130.666424
Nuclear repulsion energy	47.525840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3224	3.78
2	A'	2339	2339	37.83
3	A'	1135	1135	71.31
4	A'	1016	1016	19.91
5	A'	489	489	27.58
6	A"	355	355	16.80

Atom	x (Å)	y (Å)
C1	-0.253	-1.266
C2	0.000	0.112
N3	0.118	1.246
H4	0.693	-1.801

	C1	C2	N3	H4
C1		1.4012	2.5391	1.0864
C2	1.4012		1.1398	2.0349
N3	2.5391	1.1398		3.1009
H4	1.0864	2.0349	3.1009

Number	Element	Mulliken
1	C	-0.725
2	C	0.663
3	N	-0.510
4	H	0.572

	x	y	z	Total
	0.000	0.000	-4.035	4.035
CHELPG
AIM
ESP

<r²>	36.162
(<r²>)^1/2	6.013

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: ROHF/aug-cc-pVTZ

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)