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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	-131.300237
Energy at 298.15K	-131.299635
HF Energy	-131.175810
Nuclear repulsion energy	47.193951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3230	30.14
2	A'	1892	1800	17.90
3	A'	1187	1129	13.88
4	A'	586	557	33.33
5	A'	400	381	8.40
6	A"	444	423	1.71

Atom	x (Å)	y (Å)
C1	0.014	-1.235
C2	0.000	0.092
N3	-0.102	1.282
H4	0.625	-2.116

	C1	C2	N3	H4
C1		1.3276	2.5200	1.0714
C2	1.3276		1.1941	2.2946
N3	2.5200	1.1941		3.4745
H4	1.0714	2.2946	3.4745

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP=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	-131.298731
Energy at 298.15K
HF Energy	-131.175054
Nuclear repulsion energy	47.312899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3476	3305	74.94
2	Σ	1723	1639	28.19
3	Σ	1272	1209	9.60
4	Π	449	427	0.17
4	Π	449	427	0.17
5	Π	384i	365i	64.11
5	Π	384i	365i	64.11

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	-2.278

	C1	C2	N3	H4
C1		1.2971	2.5055	1.0650
C2	1.2971		1.2084	2.3621
N3	2.5055	1.2084		3.5705
H4	1.0650	2.3621	3.5705

	hartrees
Energy at 0K	-131.279573
Energy at 298.15K	-131.278984
HF Energy	-131.139383
Nuclear repulsion energy	46.734151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	2962	8.00
2	A'	2088	1985	21.22
3	A'	1078	1025	42.22
4	A'	952	905	40.61
5	A'	418	398	23.32
6	A"	314	299	7.53

Atom	x (Å)	y (Å)
C1	0.198	-1.276
C2	0.000	0.093
N3	-0.351	1.230
H4	1.270	-1.510

	C1	C2	N3	H4
C1		1.3828	2.5647	1.0973
C2	1.3828		1.1897	2.0453
N3	2.5647	1.1897		3.1836
H4	1.0973	2.0453	3.1836

Number	Element	Mulliken
1	C	0.239
2	C	-0.040
3	N	-0.451
4	H	0.251

<r²>	36.424
(<r²>)^1/2	6.035

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP=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)