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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	-131.042565
Energy at 298.15K	-131.042096
HF Energy	-130.690222
Nuclear repulsion energy	47.153663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3370	3169	21.09
2	A'	1977	1859	34.26
3	A'	1129	1061	31.80
4	A'	736	692	13.64
5	A'	423	398	2.99
6	A"	487	458	3.35

Atom	x (Å)	y (Å)
C1	-0.104	-1.249
C2	0.000	0.110
N3	0.011	1.279
H4	0.545	-2.119

	C1	C2	N3	H4
C1		1.3630	2.5307	1.0857
C2	1.3630		1.1692	2.2950
N3	2.5307	1.1692		3.4401
H4	1.0857	2.2950	3.4401

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP3=FULL/cc-pVDZ

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	-131.039326
Energy at 298.15K
HF Energy	-130.688969
Nuclear repulsion energy	47.318361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3490	3282	78.73
2	Σ	1575	1481	63.33
3	Σ	1259	1184	39.82
4	Π	480	452	0.15
4	Π	480	452	0.15
5	Π	414i	390i	47.71
5	Π	414i	390i	47.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.216
C2	0.000	0.000	0.093
N3	0.000	0.000	1.290
H4	0.000	0.000	-2.291

	C1	C2	N3	H4
C1		1.3082	2.5054	1.0751
C2	1.3082		1.1972	2.3833
N3	2.5054	1.1972		3.5805
H4	1.0751	2.3833	3.5805

	hartrees
Energy at 0K	-131.028610
Energy at 298.15K	-131.028046
HF Energy	-130.630037
Nuclear repulsion energy	46.500094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	2903	17.69
2	A'	2250	2116	30.30
3	A'	1073	1009	67.45
4	A'	1000	941	6.72
5	A'	424	399	17.44
6	A"	319	300	9.16

Atom	x (Å)	y (Å)
C1	0.000	-1.313
C2	0.000	0.104
N3	-0.152	1.271
H4	1.066	-1.638

	C1	C2	N3	H4
C1		1.4167	2.5881	1.1141
C2	1.4167		1.1768	2.0416
N3	2.5881	1.1768		3.1530
H4	1.1141	2.0416	3.1530

Number	Element	Mulliken
1	C	-0.017
2	C	0.021
3	N	-0.110
4	H	0.106

<r²>	36.259
(<r²>)^1/2	6.022

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP3=FULL/cc-pVDZ

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)