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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	-131.197978
Energy at 298.15K	-131.197337
HF Energy	-130.724320
Nuclear repulsion energy	47.117146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3337	3227
2	A'	1805	1745
3	A'	1158	1119
4	A'	583	563
5	A'	382	369
6	A"	418	404

Atom	x (Å)	y (Å)
C1	0.088	-1.234
C2	0.000	0.092
N3	-0.183	1.275
H4	0.753	-2.074

	C1	C2	N3	H4
C1		1.3286	2.5237	1.0717
C2	1.3286		1.1975	2.2931
N3	2.5237	1.1975		3.4777
H4	1.0717	2.2931	3.4777

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: QCISD(T)/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	-131.196214
Energy at 298.15K
HF Energy	-130.722299
Nuclear repulsion energy	47.230243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3412	3299
2	Σ	1677	1621
3	Σ	1230	1189
4	Π	421	407
4	Π	421	407
5	Π	397i	384i
5	Π	397i	384i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.215
C2	0.000	0.000	0.084
N3	0.000	0.000	1.295
H4	0.000	0.000	-2.280

	C1	C2	N3	H4
C1		1.2986	2.5100	1.0653
C2	1.2986		1.2114	2.3639
N3	2.5100	1.2114		3.5753
H4	1.0653	2.3639	3.5753

	hartrees
Energy at 0K	-131.179082
Energy at 298.15K	-131.178476
HF Energy	-130.662085
Nuclear repulsion energy	46.694534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3049	2947
2	A'	2039	1971
3	A'	1053	1018
4	A'	970	937
5	A'	424	410
6	A"	290	280

Atom	x (Å)	y (Å)
C1	0.101	-1.294
C2	0.000	0.097
N3	-0.253	1.253
H4	1.163	-1.582

	C1	C2	N3	H4
C1		1.3946	2.5714	1.1002
C2	1.3946		1.1833	2.0422
N3	2.5714	1.1833		3.1685
H4	1.1002	2.0422	3.1685

Number	Element	Mulliken
1	C	-0.849
2	C	0.806
3	N	-0.509
4	H	0.552

<r²>	36.394
(<r²>)^1/2	6.033

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: QCISD(T)/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)