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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	-131.086752
Energy at 298.15K	-131.085994
HF Energy	-130.681590
Nuclear repulsion energy	47.118039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3394	3394
2	A'	1678	1678
3	A'	1082	1082
4	A'	520	520
5	A'	332	332
6	A"	409	409

Atom	x (Å)	y (Å)
C1	0.046	-1.238
C2	0.000	0.090
N3	-0.141	1.280
H4	0.716	-2.072

	C1	C2	N3	H4
C1		1.3288	2.5249	1.0702
C2	1.3288		1.1983	2.2777
N3	2.5249	1.1983		3.4601
H4	1.0702	2.2777	3.4601

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: ROMP2/TZVP

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	-131.059103
Energy at 298.15K	-131.058524
HF Energy	-130.656220
Nuclear repulsion energy	46.729343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3110	3110
2	A'	2243	2243
3	A'	1063	1063
4	A'	983	983
5	A'	397	397
6	A"	331	331

Atom	x (Å)	y (Å)
C1	0.175	-1.289
C2	0.000	0.100
N3	-0.329	1.233
H4	1.253	-1.498

	C1	C2	N3	H4
C1		1.4002	2.5713	1.0980
C2	1.4002		1.1790	2.0310
N3	2.5713	1.1790		3.1558
H4	1.0980	2.0310	3.1558

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: ROMP2/TZVP

States and conformations

State 1 (3A")

State 2 (1A')

State 1 (³A^")

State 2 (¹A^')