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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	-131.037182
Energy at 298.15K	-131.036543
HF Energy	-130.652846
Nuclear repulsion energy	46.487055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3365	3365
2	A'	1744	1744
3	A'	1076	1076
4	A'	627	627
5	A'	372	372
6	A"	419	419

Atom	x (Å)	y (Å)
C1	-0.007	-1.260
C2	0.000	0.094
N3	-0.091	1.300
H4	0.679	-2.102

	C1	C2	N3	H4
C1		1.3540	2.5616	1.0858
C2	1.3540		1.2096	2.2987
N3	2.5616	1.2096		3.4885
H4	1.0858	2.2987	3.4885

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: ROMP2/cc-pVDZ

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	-131.010922
Energy at 298.15K	-131.010355
HF Energy	-130.627484
Nuclear repulsion energy	46.155498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3093	3093
2	A'	2247	2247
3	A'	1068	1068
4	A'	986	986
5	A'	405	405
6	A"	336	336

Atom	x (Å)	y (Å)
C1	0.094	-1.315
C2	0.000	0.100
N3	-0.248	1.267
H4	1.175	-1.581

	C1	C2	N3	H4
C1		1.4186	2.6048	1.1136
C2	1.4186		1.1929	2.0512
N3	2.6048	1.1929		3.1839
H4	1.1136	2.0512	3.1839

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: ROMP2/cc-pVDZ

States and conformations

State 1 (3A")

State 2 (1A')

State 1 (³A^")

State 2 (¹A^')