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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	-131.031806
Energy at 298.15K	-131.031398
HF Energy	-130.682787
Nuclear repulsion energy	47.382450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3402	3195	15.29
2	A'	2282	2144	1.17
3	A'	1079	1013	31.94
4	A'	854	802	5.96
5	A'	442	415	4.54
6	A"	507	476	6.45

Atom	x (Å)	y (Å)
C1	-0.268	-1.231
C2	0.000	0.119
N3	0.183	1.256
H4	0.329	-2.122

	C1	C2	N3	H4
C1		1.3771	2.5282	1.0724
C2	1.3771		1.1516	2.2653
N3	2.5282	1.1516		3.3814
H4	1.0724	2.2653	3.3814

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2=FULL/6-31+G**

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	-131.025830
Energy at 298.15K
HF Energy	-130.682519
Nuclear repulsion energy	47.671257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3519	3305	78.78
2	Σ	1705	1601	37.20
3	Σ	1207	1133	46.07
4	Π	493	463	0.41
4	Π	493	463	0.41
5	Π	577i	542i	69.76
5	Π	577i	542i	69.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.212
C2	0.000	0.000	0.099
N3	0.000	0.000	1.279
H4	0.000	0.000	-2.274

	C1	C2	N3	H4
C1		1.3107	2.4902	1.0628
C2	1.3107		1.1794	2.3735
N3	2.4902	1.1794		3.5530
H4	1.0628	2.3735	3.5530

	hartrees
Energy at 0K	-131.025979
Energy at 298.15K	-131.025377
HF Energy	-130.621360
Nuclear repulsion energy	46.472851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	2954	13.36
2	A'	2254	2117	8.17
3	A'	1069	1004	78.91
4	A'	989	929	2.78
5	A'	385	361	18.24
6	A"	325	306	8.45

Atom	x (Å)	y (Å)
C1	0.233	-1.286
C2	0.000	0.100
N3	-0.387	1.224
H4	1.316	-1.455

	C1	C2	N3	H4
C1		1.4055	2.5852	1.0961
C2	1.4055		1.1886	2.0369
N3	2.5852	1.1886		3.1742
H4	1.0961	2.0369	3.1742

Number	Element	Mulliken
1	C	0.178
2	C	-0.037
3	N	-0.424
4	H	0.282

	x	y	z	Total
	0.000	0.000	-3.800	3.800
CHELPG
AIM
ESP

<r²>	36.222
(<r²>)^1/2	6.018

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2=FULL/6-31+G**

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)