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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	-131.079337
Energy at 298.15K	-131.078858
HF Energy	-130.694822
Nuclear repulsion energy	46.910527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3359	3282
2	A'	2033	1986
3	A'	1130	1104
4	A'	745	727
5	A'	426	416
6	A"	486	475

Atom	x (Å)	y (Å)
C1	-0.120	-1.255
C2	0.000	0.110
N3	0.028	1.286
H4	0.525	-2.130

	C1	C2	N3	H4
C1		1.3700	2.5448	1.0875
C2	1.3700		1.1760	2.3011
N3	2.5448	1.1760		3.4521
H4	1.0875	2.3011	3.4521

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP4/aug-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	-131.075501
Energy at 298.15K
HF Energy	-130.693233
Nuclear repulsion energy	47.105929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3474	3394
2	Σ	1639	1601
3	Σ	1264	1235
4	Π	478	467
4	Π	478	467
5	Π	521i	509i
5	Π	521i	509i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.222
C2	0.000	0.000	0.094
N3	0.000	0.000	1.295
H4	0.000	0.000	-2.300

	C1	C2	N3	H4
C1		1.3163	2.5177	1.0773
C2	1.3163		1.2013	2.3936
N3	2.5177	1.2013		3.5950
H4	1.0773	2.3936	3.5950

	hartrees
Energy at 0K	-131.075159
Energy at 298.15K	-131.074535
HF Energy	-130.631406
Nuclear repulsion energy	45.958558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3040	2970
2	A'	2089	2041
3	A'	1058	1034
4	A'	973	951
5	A'	390	381
6	A"	310	302

Atom	x (Å)	y (Å)
C1	0.143	-1.314
C2	0.000	0.098
N3	-0.299	1.263
H4	1.236	-1.543

	C1	C2	N3	H4
C1		1.4184	2.6138	1.1172
C2	1.4184		1.2028	2.0541
N3	2.6138	1.2028		3.1980
H4	1.1172	2.0541	3.1980

Number	Element	Mulliken
1	C	0.599
2	C	-0.047
3	N	-0.358
4	H	-0.193

<r²>	36.656
(<r²>)^1/2	6.054

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP4/aug-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)