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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	-131.340538
Energy at 298.15K	-131.335844
HF Energy	-130.680638
Nuclear repulsion energy	47.204752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3522	3318	16.42
2	A'	1684	1586	120.49
3	A'	1213	1143	3.49
4	A'	657	619	21.91
5	A'	380	358	0.65
6	A"	409	385	0.47

Atom	x (Å)	y (Å)
C1	-0.278	-1.228
C2	0.000	0.119
N3	0.194	1.254
H4	0.311	-2.128

	C1	C2	N3	H4
C1		1.3750	2.5259	1.0763
C2	1.3750		1.1513	2.2691
N3	2.5259	1.1513		3.3846
H4	1.0763	2.2691	3.3846

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: G3

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	-131.323618
Energy at 298.15K	-131.319067
HF Energy	-130.618232
Nuclear repulsion energy	47.294306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3080	15.26
2	A'	2369	2232	33.00
3	A'	1146	1080	80.22
4	A'	1024	965	14.26
5	A'	470	443	28.16
6	A"	357	337	16.70

Atom	x (Å)	y (Å)
C1	0.113	-1.301
C2	0.000	0.098
N3	-0.265	1.256
H4	1.178	-1.577

	C1	C2	N3	H4
C1		1.4038	2.5846	1.1006
C2	1.4038		1.1875	2.0485
N3	2.5846	1.1875		3.1798
H4	1.1006	2.0485	3.1798

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: G3

States and conformations

State 1 (3A")

State 2 (1A')

State 1 (³A^")

State 2 (¹A^')