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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	-131.394300
Energy at 298.15K	-131.393746
HF Energy	-131.394300
Nuclear repulsion energy	47.441375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3412	3412	21.33
2	A'	1937	1937	20.22
3	A'	1158	1158	13.29
4	A'	624	624	32.17
5	A'	418	418	6.63
6	A"	457	457	1.76

Atom	x (Å)	y (Å)
C1	-0.029	-1.234
C2	0.000	0.100
N3	-0.058	1.275
H4	0.581	-2.116

	C1	C2	N3	H4
C1		1.3342	2.5095	1.0722
C2	1.3342		1.1768	2.2902
N3	2.5095	1.1768		3.4504
H4	1.0722	2.2902	3.4504

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: M06-2X/6-311G*

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	-131.392436
Energy at 298.15K
HF Energy	-131.392436
Nuclear repulsion energy	47.578576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3450	3450	59.34
2	Σ	1732	1732	39.33
3	Σ	1242	1242	16.10
4	Π	459	459	0.46
4	Π	459	459	0.46
5	Π	396i	396i	48.05
5	Π	396i	396i	48.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.209
C2	0.000	0.000	0.091
N3	0.000	0.000	1.283
H4	0.000	0.000	-2.275

	C1	C2	N3	H4
C1		1.3004	2.4922	1.0656
C2	1.3004		1.1918	2.3660
N3	2.4922	1.1918		3.5578
H4	1.0656	2.3660	3.5578

	hartrees
Energy at 0K	-131.368948
Energy at 298.15K	-131.368420
HF Energy	-131.368948
Nuclear repulsion energy	47.120596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3113	8.11
2	A'	2183	2183	25.93
3	A'	1072	1072	66.88
4	A'	984	984	14.07
5	A'	453	453	23.18
6	A"	335	335	9.19

Atom	x (Å)	y (Å)
C1	-0.015	-1.290
C2	0.000	0.100
N3	-0.132	1.258
H4	1.019	-1.662

	C1	C2	N3	H4
C1		1.3896	2.5504	1.0987
C2	1.3896		1.1657	2.0348
N3	2.5504	1.1657		3.1384
H4	1.0987	2.0348	3.1384

Number	Element	Mulliken
1	C	-0.100
2	C	0.043
3	N	-0.253
4	H	0.310

	x	y	z	Total
	0.000	0.000	-3.481	3.481
CHELPG
AIM
ESP

<r²>	35.956
(<r²>)^1/2	5.996

Number	Element	Mulliken
1	C	-0.123
2	C	0.101
3	N	-0.232
4	H	0.254

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: M06-2X/6-311G*

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)