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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	-131.103940
Energy at 298.15K	-131.103561
HF Energy	-130.704156
Nuclear repulsion energy	47.512242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3349	3172	13.83
2	A'	2307	2185	0.60
3	A'	1067	1010	30.65
4	A'	846	801	9.39
5	A'	455	431	5.01
6	A"	536	508	7.43

Atom	x (Å)	y (Å)
C1	-0.288	-1.225
C2	0.000	0.122
N3	0.204	1.249
H4	0.298	-2.127

	C1	C2	N3	H4
C1		1.3775	2.5216	1.0761
C2	1.3775		1.1444	2.2692
N3	2.5216	1.1444		3.3768
H4	1.0761	2.2692	3.3768

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2=FULL/6-311G*

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	-131.098370
Energy at 298.15K
HF Energy	-130.703579
Nuclear repulsion energy	47.831787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3483	3299	72.28
2	Σ	1728	1636	32.08
3	Σ	1179	1117	44.81
4	Π	522	495	1.13
4	Π	522	495	1.13
5	Π	525i	497i	60.06
5	Π	525i	497i	60.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.209
C2	0.000	0.000	0.103
N3	0.000	0.000	1.273
H4	0.000	0.000	-2.274

	C1	C2	N3	H4
C1		1.3115	2.4820	1.0647
C2	1.3115		1.1704	2.3763
N3	2.4820	1.1704		3.5467
H4	1.0647	2.3763	3.5467

	hartrees
Energy at 0K	-131.097760
Energy at 298.15K	-131.097219
HF Energy	-130.644412
Nuclear repulsion energy	46.597922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	2941	14.09
2	A'	2240	2121	11.32
3	A'	1074	1017	77.11
4	A'	984	932	0.79
5	A'	418	396	18.05
6	A"	350	332	12.82

Atom	x (Å)	y (Å)
C1	0.064	-1.303
C2	0.000	0.099
N3	-0.215	1.262
H4	1.121	-1.609

	C1	C2	N3	H4
C1		1.4038	2.5798	1.1005
C2	1.4038		1.1820	2.0433
N3	2.5798	1.1820		3.1663
H4	1.1005	2.0433	3.1663

Number	Element	Mulliken
1	C	-0.092
2	C	0.037
3	N	-0.259
4	H	0.314

	x	y	z	Total
	0.000	0.000	-3.713	3.713
CHELPG
AIM
ESP

<r²>	35.841
(<r²>)^1/2	5.987

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2=FULL/6-311G*

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)