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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	-131.208459
Energy at 298.15K	-131.203808
HF Energy	-130.680354
Nuclear repulsion energy	47.187942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3505	17.38
2	A'	1694	1694	116.35
3	A'	1210	1210	3.86
4	A'	659	659	23.85
5	A'	383	383	0.73
6	A"	413	413	0.62

Atom	x (Å)	y (Å)
C1	0.238	-1.213
C2	0.000	0.092
N3	-0.350	1.238
H4	1.017	-1.942

	C1	C2	N3	H4
C1		1.3268	2.5201	1.0671
C2	1.3268		1.1975	2.2747
N3	2.5201	1.1975		3.4613
H4	1.0671	2.2747	3.4613

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CBS-Q

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	-131.190730
Energy at 298.15K	-131.186211
HF Energy	-130.619584
Nuclear repulsion energy	47.262725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3259	13.99
2	A'	2378	2378	30.99
3	A'	1147	1147	75.33
4	A'	1027	1027	18.04
5	A'	475	475	28.27
6	A"	352	352	17.47

Atom	x (Å)	y (Å)
C1	-0.530	-1.179
C2	0.000	0.115
N3	0.414	1.185
H4	0.277	-1.911

	C1	C2	N3	H4
C1		1.3976	2.5452	1.0893
C2	1.3976		1.1477	2.0445
N3	2.5452	1.1477		3.0990
H4	1.0893	2.0445	3.0990

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CBS-Q

States and conformations

State 1 (3A")

State 2 (1A')

State 1 (³A^")

State 2 (¹A^')