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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	-131.337931
Energy at 298.15K	-131.337352
HF Energy	-131.198783
Nuclear repulsion energy	47.408298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3369	3369	23.20
2	A'	1891	1891	20.39
3	A'	1175	1175	14.11
4	A'	581	581	34.07
5	A'	409	409	10.43
6	A"	466	466	2.37

Atom	x (Å)	y (Å)
C1	-0.019	-1.230
C2	0.000	0.094
N3	-0.065	1.278
H4	0.569	-2.125

	C1	C2	N3	H4
C1		1.3239	2.5085	1.0710
C2	1.3239		1.1861	2.2908
N3	2.5085	1.1861		3.4619
H4	1.0710	2.2908	3.4619

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP=FULL/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	-131.336588
Energy at 298.15K
HF Energy	-131.198001
Nuclear repulsion energy	47.539721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3459	3459	62.26
2	Σ	1717	1717	30.13
3	Σ	1259	1259	10.78
4	Π	467	467	0.51
4	Π	467	467	0.51
5	Π	352i	352i	55.03
5	Π	352i	352i	55.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.207
C2	0.000	0.000	0.086
N3	0.000	0.000	1.286
H4	0.000	0.000	-2.271

	C1	C2	N3	H4
C1		1.2931	2.4932	1.0638
C2	1.2931		1.2001	2.3568
N3	2.4932	1.2001		3.5570
H4	1.0638	2.3568	3.5570

	hartrees
Energy at 0K	-131.317586
Energy at 298.15K	-131.317046
HF Energy	-131.163352
Nuclear repulsion energy	46.926380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3099	12.01
2	A'	2085	2085	25.24
3	A'	1078	1078	49.09
4	A'	966	966	32.37
5	A'	448	448	22.08
6	A"	331	331	10.29

Atom	x (Å)	y (Å)
C1	0.092	-1.284
C2	0.000	0.093
N3	-0.242	1.250
H4	1.142	-1.604

	C1	C2	N3	H4
C1		1.3798	2.5552	1.0976
C2	1.3798		1.1816	2.0456
N3	2.5552	1.1816		3.1717
H4	1.0976	2.0456	3.1717

Number	Element	Mulliken
1	C	-0.081
2	C	0.009
3	N	-0.224
4	H	0.295

<r²>	35.965
(<r²>)^1/2	5.997

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP=FULL/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)