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

	hartrees
Energy at 0K	-129.925833
Energy at 298.15K	-129.925570
HF Energy	-129.925833
Nuclear repulsion energy	47.404624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3438	3118	4.90
2	A'	2533	2297	0.12
3	A'	1088	987	10.31
4	A'	1057	959	8.69
5	A'	507	460	2.94
6	A"	572	519	2.45

Atom	x (Å)	y (Å)
C1	-0.336	-1.226
C2	0.000	0.126
N3	0.246	1.242
H4	0.290	-2.089

	C1	C2	N3	H4
C1		1.3925	2.5351	1.0666
C2	1.3925		1.1429	2.2338
N3	2.5351	1.1429		3.3312
H4	1.0666	2.2338	3.3312

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: ROHF/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	-129.910716
Energy at 298.15K
HF Energy	-129.910716
Nuclear repulsion energy	47.768461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3617	3280	86.15
2	Σ	2435	2208	4.43
3	Σ	1170	1061	2.56
4	Π	582	528	0.41
4	Π	582	528	0.41
5	Π	853i	774i	79.09
5	Π	853i	774i	79.09

	C1	C2	N3	H4
C1		1.3485	2.4968	1.0518
C2	1.3485		1.1484	2.4002
N3	2.4968	1.1484		3.5486
H4	1.0518	2.4002	3.5486

	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	2910	10.79
2	A'	2318	2102	32.16
3	A'	1159	1052	110.18
4	A'	967	877	0.97
5	A'	533	483	31.62
6	A"	496	450	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	-0.046
2	C	0.168
3	N	-0.506
4	H	0.384

	x	y	z	Total
	0.000	0.000	-3.674	3.674
CHELPG
AIM
ESP

<r²>	36.227
(<r²>)^1/2	6.019

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: ROHF/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)