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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	³A^"
2	1	yes	CS	¹A^'

	hartrees
Energy at 0K	-130.188721
Energy at 298.15K	-130.188271
HF Energy	-129.915348
Nuclear repulsion energy	46.525732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3342	3342
2	A'	1806	1806
3	A'	1052	1052
4	A'	773	773
5	A'	441	441
6	A"	492	492

Atom	x (Å)	y (Å)
C1	-0.257	-1.240
C2	0.000	0.094
N3	0.175	1.289
H4	0.315	-2.151

	C1	C2	N3	H4
C1		1.3584	2.5651	1.0759
C2	1.3584		1.2073	2.2673
N3	2.5651	1.2073		3.4426
H4	1.0759	2.2673	3.4426

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: ROMP2/3-21G

States and conformations

State 1 (³A^")

State 2 (¹A^')

	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	-130.146907
Energy at 298.15K	-130.146445
HF Energy	-129.877033
Nuclear repulsion energy	46.128259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3008	3008
2	A'	2248	2248
3	A'	1110	1110
4	A'	885	885
5	A'	429	429
6	A"	437	437

Atom	x (Å)	y (Å)
C1	0.008	-1.318
C2	0.000	0.104
N3	-0.157	1.284
H4	1.047	-1.704

	C1	C2	N3	H4
C1		1.4213	2.6069	1.1080
C2	1.4213		1.1908	2.0889
N3	2.6069	1.1908		3.2214
H4	1.1080	2.0889	3.2214

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: ROMP2/3-21G

States and conformations

State 1 (3A")

State 2 (1A')

State 1 (³A^")

State 2 (¹A^')