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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	-131.415900
Energy at 298.15K	-131.415191
HF Energy	-131.415900
Nuclear repulsion energy	47.517817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3406	3258	39.95
2	A'	1803	1725	39.40
3	A'	1237	1184	8.66
4	A'	471	450	12.46
5	A'	358	343	33.67
6	A"	455	435	1.23

Atom	x (Å)	y (Å)
C1	0.057	-1.216
C2	0.000	0.087
N3	-0.130	1.275
H4	0.572	-2.152

	C1	C2	N3	H4
C1		1.3045	2.4974	1.0683
C2	1.3045		1.1943	2.3110
N3	2.4974	1.1943		3.4975
H4	1.0683	2.3110	3.4975

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: mPW1PW91/6-311G**

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	-131.415511
Energy at 298.15K
HF Energy	-131.415511
Nuclear repulsion energy	47.575167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3462	3312	68.50
2	Σ	1739	1664	42.46
3	Σ	1275	1220	6.09
4	Π	455	435	0.41
4	Π	455	435	0.41
5	Π	237i	227i	48.05
5	Π	237i	227i	48.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.205
C2	0.000	0.000	0.083
N3	0.000	0.000	1.286
H4	0.000	0.000	-2.269

	C1	C2	N3	H4
C1		1.2880	2.4905	1.0638
C2	1.2880		1.2024	2.3518
N3	2.4905	1.2024		3.5543
H4	1.0638	2.3518	3.5543

	hartrees
Energy at 0K	-131.383753
Energy at 298.15K	-131.383220
HF Energy	-131.383753
Nuclear repulsion energy	47.204202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	2961	6.34
2	A'	2126	2034	22.22
3	A'	1098	1050	37.20
4	A'	943	902	45.30
5	A'	461	441	25.13
6	A"	324	310	10.72

Atom	x (Å)	y (Å)
C1	0.050	-1.278
C2	0.000	0.092
N3	-0.198	1.249
H4	1.090	-1.631

	C1	C2	N3	H4
C1		1.3711	2.5392	1.0986
C2	1.3711		1.1737	2.0394
N3	2.5392	1.1737		3.1556
H4	1.0986	2.0394	3.1556

Number	Element	Mulliken
1	C	0.056
2	C	0.037
3	N	-0.259
4	H	0.166

	x	y	z	Total
	0.000	0.000	-3.263	3.263
CHELPG
AIM
ESP

<r²>	35.816
(<r²>)^1/2	5.985

Number	Element	Mulliken
1	C	-0.031
2	C	0.098
3	N	-0.236
4	H	0.169

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: mPW1PW91/6-311G**

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)