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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	-131.309743
Energy at 298.15K	-131.309133
HF Energy	-131.185178
Nuclear repulsion energy	47.070029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3367	3239	28.64
2	A'	1877	1805	21.43
3	A'	1178	1133	13.83
4	A'	573	551	30.42
5	A'	396	381	6.58
6	A"	439	423	1.30

Atom	x (Å)	y (Å)
C1	0.026	-1.238
C2	0.000	0.094
N3	-0.115	1.284
H4	0.647	-2.121

	C1	C2	N3	H4
C1		1.3326	2.5260	1.0787
C2	1.3326		1.1953	2.3073
N3	2.5260	1.1953		3.4887
H4	1.0787	2.3073	3.4887

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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	-131.308189
Energy at 298.15K
HF Energy	-131.184267
Nuclear repulsion energy	47.194326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3452	3320	71.90
2	Σ	1712	1646	31.56
3	Σ	1260	1211	9.14
4	Π	443	426	0.10
4	Π	443	426	0.10
5	Π	400i	385i	47.26
5	Π	400i	385i	47.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.216
C2	0.000	0.000	0.086
N3	0.000	0.000	1.295
H4	0.000	0.000	-2.287

	C1	C2	N3	H4
C1		1.3024	2.5115	1.0713
C2	1.3024		1.2091	2.3737
N3	2.5115	1.2091		3.5828
H4	1.0713	2.3737	3.5828

	hartrees
Energy at 0K	-131.291364
Energy at 298.15K	-131.290782
HF Energy	-131.150928
Nuclear repulsion energy	46.585130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	2969	6.19
2	A'	2073	1994	27.20
3	A'	1071	1030	48.13
4	A'	969	932	28.64
5	A'	433	417	20.38
6	A"	300	288	9.85

Atom	x (Å)	y (Å)
C1	0.117	-1.291
C2	0.000	0.093
N3	-0.269	1.253
H4	1.183	-1.586

	C1	C2	N3	H4
C1		1.3897	2.5738	1.1064
C2	1.3897		1.1907	2.0547
N3	2.5738	1.1907		3.1896
H4	1.1064	2.0547	3.1896

Number	Element	Mulliken
1	C	0.709
2	C	-0.006
3	N	-0.292
4	H	-0.411

<r²>	36.582
(<r²>)^1/2	6.048

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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)