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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	³A^"
1	2	no	C*V	³Σ

	hartrees
Energy at 0K	-131.386347
Energy at 298.15K	-131.385583
HF Energy	-131.386347
Nuclear repulsion energy	47.307350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3346	3294	36.32
2	A'	1777	1750	28.31
3	A'	1225	1206	2.94
4	A'	440	434	8.88
5	A'	350	344	37.82
6	A"	430	423	0.30

Atom	x (Å)	y (Å)
C1	0.122	-1.212
C2	0.000	0.083
N3	-0.196	1.274
H4	0.643	-2.146

	C1	C2	N3	H4
C1		1.3010	2.5067	1.0697
C2	1.3010		1.2073	2.3204
N3	2.5067	1.2073		3.5223
H4	1.0697	2.3204	3.5223

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	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	-131.386007
Energy at 298.15K
HF Energy	-131.386007
Nuclear repulsion energy	47.353835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3392	3340	57.66
2	Σ	1749	1723	28.91
3	Σ	1248	1229	2.06
4	Π	428	421	0.04
4	Π	428	421	0.04
5	Π	262i	258i	41.89
5	Π	262i	258i	41.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.209
C2	0.000	0.000	0.080
N3	0.000	0.000	1.293
H4	0.000	0.000	-2.275

	C1	C2	N3	H4
C1		1.2893	2.5018	1.0661
C2	1.2893		1.2125	2.3555
N3	2.5018	1.2125		3.5680
H4	1.0661	2.3555	3.5680

Number	Element	Mulliken
1	C	-0.683
2	C	0.697
3	N	-0.427
4	H	0.413

	x	y	z	Total
	0.803	-3.019	0.000	3.124
CHELPG
AIM
ESP

	x	y	z
x	3.250	-0.519	0.000
y	-0.519	7.200	-0.000
z	0.000	-0.000	3.174

<r²>	36.190
(<r²>)^1/2	6.016