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

	hartrees
Energy at 0K	-129.956451
Energy at 298.15K	-129.955575
HF Energy	-129.956451
Nuclear repulsion energy	47.233945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3193	28.22
2	A'	1679	1521	67.33
3	A'	1220	1105	0.00
4	A'	478	433	0.22
5	A'	195	177	30.12
6	A"	505	457	0.78

Atom	x (Å)	y (Å)
C1	-0.055	-1.220
C2	0.000	0.076
N3	-0.006	1.293
H4	0.372	-2.188

	C1	C2	N3	H4
C1		1.2969	2.5133	1.0585
C2	1.2969		1.2171	2.2947
N3	2.5133	1.2171		3.5019
H4	1.0585	2.2947	3.5019

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HF/3-21G

States and conformations

State 1 (³A^") , Conformer 1 (CS)

State 1 (³Σ) , Conformer 2 (C*V)

State 2 (¹A^') , Conformer 1 (CS)

State 2 () , Conformer 2 ()

	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	-129.956783
Energy at 298.15K	-129.956235
HF Energy	-129.956783
Nuclear repulsion energy	47.266132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3567	3230	50.27
2	Σ	1652	1496	62.23
3	Σ	1235	1118	0.72
4	Π	557	505	8.34
4	Π	557	505	8.34
5	Π	333	301	46.23
5	Π	333	301	46.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.208
C2	0.000	0.000	0.070
N3	0.000	0.000	1.299
H4	0.000	0.000	-2.263

	C1	C2	N3	H4
C1		1.2785	2.5071	1.0549
C2	1.2785		1.2286	2.3334
N3	2.5071	1.2286		3.5620
H4	1.0549	2.3334	3.5620

	hartrees
Energy at 0K	-129.881329
Energy at 298.15K	-129.881025
HF Energy	-129.881329
Nuclear repulsion energy	47.361352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	2905	10.79
2	A'	2318	2099	32.16
3	A'	1159	1050	110.18
4	A'	967	876	0.97
5	A'	533	483	31.62
6	A"	496	449	9.74

Atom	x (Å)	y (Å)
C1	-0.219	-1.265
C2	0.000	0.106
N3	0.087	1.256
H4	0.706	-1.839

	C1	C2	N3	H4
C1		1.3888	2.5400	1.0885
C2	1.3888		1.1534	2.0695
N3	2.5400	1.1534		3.1568
H4	1.0885	2.0695	3.1568

Number	Element	Mulliken
1	C	0.021
2	C	0.086
3	N	-0.470
4	H	0.362

	x	y	z	Total
	0.000	0.000	-3.041	3.041
CHELPG
AIM
ESP

<r²>	36.297
(<r²>)^1/2	6.025

Number	Element	Mulliken
1	C	0.044
2	C	0.159
3	N	-0.444
4	H	0.241

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HF/3-21G

States and conformations

State 1 (3A") , Conformer 1 (CS)

State 1 (3Σ) , Conformer 2 (C*V)

State 2 (1A') , Conformer 1 (CS)

State 2 () , Conformer 2 ()

State 1 (³A^") , Conformer 1 (CS)

State 1 (³Σ) , Conformer 2 (C*V)

State 2 (¹A^') , Conformer 1 (CS)