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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	-131.296266
Energy at 298.15K	-131.295662
HF Energy	-131.175792
Nuclear repulsion energy	47.177596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3395	3234	29.90
2	A'	1891	1801	17.97
3	A'	1186	1130	13.95
4	A'	588	560	33.45
5	A'	399	380	8.07
6	A"	441	420	1.63

Atom	x (Å)	y (Å)
C1	0.021	-1.236
C2	0.000	0.092
N3	-0.110	1.282
H4	0.638	-2.112

	C1	C2	N3	H4
C1		1.3283	2.5209	1.0717
C2	1.3283		1.1944	2.2950
N3	2.5209	1.1944		3.4752
H4	1.0717	2.2950	3.4752

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP/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	-131.294699
Energy at 298.15K
HF Energy	-131.175039
Nuclear repulsion energy	47.296190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3475	3309	74.98
2	Σ	1721	1639	28.32
3	Σ	1271	1211	9.63
4	Π	443	422	0.09
4	Π	443	422	0.09
5	Π	398i	379i	64.19
5	Π	398i	379i	64.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.213
C2	0.000	0.000	0.084
N3	0.000	0.000	1.293
H4	0.000	0.000	-2.279

	C1	C2	N3	H4
C1		1.2976	2.5064	1.0652
C2	1.2976		1.2088	2.3629
N3	2.5064	1.2088		3.5717
H4	1.0652	2.3629	3.5717

	hartrees
Energy at 0K	-131.275679
Energy at 298.15K	-131.275086
HF Energy	-131.139339
Nuclear repulsion energy	46.716205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	2964	8.18
2	A'	2086	1987	21.38
3	A'	1077	1026	42.67
4	A'	952	907	40.04
5	A'	417	397	23.12
6	A"	312	297	7.26

Atom	x (Å)	y (Å)
C1	0.209	-1.274
C2	0.000	0.093
N3	-0.362	1.227
H4	1.283	-1.500

	C1	C2	N3	H4
C1		1.3836	2.5656	1.0977
C2	1.3836		1.1900	2.0456
N3	2.5656	1.1900		3.1847
H4	1.0977	2.0456	3.1847

Number	Element	Mulliken
1	C	0.239
2	C	-0.040
3	N	-0.451
4	H	0.252

	x	y	z	Total
	0.000	0.000	-3.460	3.460
CHELPG
AIM
ESP

<r²>	36.444
(<r²>)^1/2	6.037

Number	Element	Mulliken
1	C	-0.171
2	C	0.335
3	N	-0.324
4	H	0.160

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP/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)