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

	hartrees
Energy at 0K	-129.539994
Energy at 298.15K	-129.539197
HF Energy	-129.488053
Nuclear repulsion energy	46.099244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3539	38.22
2	A'	1636	1636	84.21
3	A'	1139	1139	26.37
4	A'	605	605	1.55
5	A'	353	353	0.94
6	A"	427	427	1.10

Atom	x (Å)	y (Å)
C1	0.077	-1.263
C2	0.000	0.085
N3	-0.186	1.303
H4	0.840	-2.048

	C1	C2	N3	H4
C1		1.3502	2.5800	1.0941
C2	1.3502		1.2327	2.2917
N3	2.5800	1.2327		3.5043
H4	1.0941	2.2917	3.5043

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP=FULL/STO-3G

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	-129.540032
Energy at 298.15K	-129.539065
HF Energy	-129.490750
Nuclear repulsion energy	46.070758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3663	3663	117.52
2	Σ	1506	1506	74.08
3	Σ	970	970	117.36
4	Π	429	429	3.48
4	Π	429	429	3.48
5	Π	335	335	14.50
5	Π	335	335	14.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.222
C2	0.000	0.000	0.036
N3	0.000	0.000	1.346
H4	0.000	0.000	-2.304

	C1	C2	N3	H4
C1		1.2588	2.5680	1.0818
C2	1.2588		1.3093	2.3406
N3	2.5680	1.3093		3.6498
H4	1.0818	2.3406	3.6498

	hartrees
Energy at 0K	-129.510013
Energy at 298.15K	-129.509287
HF Energy	-129.435200
Nuclear repulsion energy	45.131900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3200	10.35
2	A'	2058	2058	99.78
3	A'	1164	1164	34.75
4	A'	920	920	8.27
5	A'	392	392	11.34
6	A"	315	315	2.38

Atom	x (Å)	y (Å)
C1	0.373	-1.294
C2	0.000	0.103
N3	-0.536	1.206
H4	1.513	-1.298

	C1	C2	N3	H4
C1		1.4459	2.6597	1.1397
C2	1.4459		1.2259	2.0620
N3	2.6597	1.2259		3.2351
H4	1.1397	2.0620	3.2351

Number	Element	Mulliken
1	C	-0.058
2	C	0.013
3	N	-0.090
4	H	0.136

<r²>	36.365
(<r²>)^1/2	6.030

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP=FULL/STO-3G

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)