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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	-131.392086
Energy at 298.15K	-131.391376
HF Energy	-131.392086
Nuclear repulsion energy	47.467854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3427	3272	42.81
2	A'	1802	1720	44.46
3	A'	1246	1190	8.36
4	A'	468	447	12.04
5	A'	359	343	33.85
6	A"	458	437	1.45

Atom	x (Å)	y (Å)
C1	0.090	-1.214
C2	0.000	0.086
N3	-0.165	1.273
H4	0.617	-2.142

	C1	C2	N3	H4
C1		1.3026	2.4994	1.0680
C2	1.3026		1.1983	2.3120
N3	2.4994	1.1983		3.5034
H4	1.0680	2.3120	3.5034

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-131.391687
Energy at 298.15K
HF Energy	-131.391687
Nuclear repulsion energy	47.523962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3485	3327	70.69
2	Σ	1745	1666	48.23
3	Σ	1282	1224	5.51
4	Π	459	438	0.60
4	Π	459	438	0.60
5	Π	259i	247i	46.28
5	Π	259i	247i	46.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.205
C2	0.000	0.000	0.081
N3	0.000	0.000	1.288
H4	0.000	0.000	-2.269

	C1	C2	N3	H4
C1		1.2868	2.4930	1.0636
C2	1.2868		1.2061	2.3505
N3	2.4930	1.2061		3.5566
H4	1.0636	2.3505	3.5566

	hartrees
Energy at 0K	-131.359981
Energy at 298.15K	-131.359454
HF Energy	-131.359981
Nuclear repulsion energy	47.130886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2957	7.29
2	A'	2127	2031	23.42
3	A'	1100	1050	39.36
4	A'	946	903	43.49
5	A'	467	446	24.34
6	A"	327	313	12.91

Atom	x (Å)	y (Å)
C1	0.032	-1.280
C2	0.000	0.091
N3	-0.180	1.254
H4	1.069	-1.648

	C1	C2	N3	H4
C1		1.3716	2.5429	1.1003
C2	1.3716		1.1767	2.0412
N3	2.5429	1.1767		3.1592
H4	1.1003	2.0412	3.1592

Number	Element	Mulliken
1	C	-0.219
2	C	0.306
3	N	-0.346
4	H	0.260

	x	y	z	Total
	0.000	0.000	-3.266	3.266
CHELPG
AIM
ESP

<r²>	35.633
(<r²>)^1/2	5.969

Number	Element	Mulliken
1	C	-0.253
2	C	0.332
3	N	-0.292
4	H	0.213

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: mPW1PW91/6-31G(2df,p)

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)