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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	-131.173018
Energy at 298.15K	-131.172411
HF Energy	-130.724499
Nuclear repulsion energy	47.289469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3360	3211	25.33
2	A'	1828	1747	41.49
3	A'	1163	1112	12.11
4	A'	600	573	26.15
5	A'	393	376	3.55
6	A"	430	411	0.83

Atom	x (Å)	y (Å)
C1	0.071	-1.232
C2	0.000	0.095
N3	-0.166	1.272
H4	0.730	-2.075

	C1	C2	N3	H4
C1		1.3289	2.5154	1.0700
C2	1.3289		1.1889	2.2896
N3	2.5154	1.1889		3.4651
H4	1.0700	2.2896	3.4651

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCSD/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	-131.171204
Energy at 298.15K
HF Energy	-130.722468
Nuclear repulsion energy	47.418001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3435	3283	65.53
2	Σ	1668	1594	48.62
3	Σ	1241	1186	6.95
4	Π	428	410	0.00
4	Π	428	410	0.00
5	Π	403i	386i	45.09
5	Π	403i	386i	45.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.211
C2	0.000	0.000	0.086
N3	0.000	0.000	1.289
H4	0.000	0.000	-2.274

	C1	C2	N3	H4
C1		1.2964	2.5002	1.0633
C2	1.2964		1.2038	2.3597
N3	2.5002	1.2038		3.5635
H4	1.0633	2.3597	3.5635

	hartrees
Energy at 0K	-131.150216
Energy at 298.15K	-131.149643
HF Energy	-130.664096
Nuclear repulsion energy	46.882960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	2933	7.34
2	A'	2137	2043	41.96
3	A'	1071	1024	71.25
4	A'	983	940	3.06
5	A'	436	417	18.85
6	A"	303	290	11.11

Atom	x (Å)	y (Å)
C1	-0.033	-1.299
C2	0.000	0.101
N3	-0.115	1.266
H4	1.001	-1.671

	C1	C2	N3	H4
C1		1.4000	2.5660	1.0987
C2	1.4000		1.1707	2.0346
N3	2.5660	1.1707		3.1412
H4	1.0987	2.0346	3.1412

Number	Element	Mulliken
1	C	-0.826
2	C	0.794
3	N	-0.526
4	H	0.558

<r²>	36.198
(<r²>)^1/2	6.016

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCSD/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)