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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	-131.372379
Energy at 298.15K	-131.371681
HF Energy	-131.372379
Nuclear repulsion energy	47.216219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3403	3267	39.81
2	A'	1818	1745	32.86
3	A'	1237	1188	7.55
4	A'	473	455	24.89
5	A'	384	368	24.30
6	A"	440	423	0.89

Atom	x (Å)	y (Å)
C1	0.071	-1.224
C2	0.000	0.087
N3	-0.150	1.281
H4	0.622	-2.143

	C1	C2	N3	H4
C1		1.3121	2.5140	1.0721
C2	1.3121		1.2034	2.3149
N3	2.5140	1.2034		3.5097
H4	1.0721	2.3149	3.5097

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3PW91/6-31+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	-131.371797
Energy at 298.15K
HF Energy	-131.371797
Nuclear repulsion energy	47.269737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3456	3318	71.15
2	Σ	1756	1686	35.07
3	Σ	1277	1226	5.00
4	Π	446	428	0.36
4	Π	446	428	0.36
5	Π	277i	265i	61.03
5	Π	277i	265i	61.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.212
C2	0.000	0.000	0.082
N3	0.000	0.000	1.294
H4	0.000	0.000	-2.280

	C1	C2	N3	H4
C1		1.2949	2.5068	1.0679
C2	1.2949		1.2119	2.3628
N3	2.5068	1.2119		3.5747
H4	1.0679	2.3628	3.5747

	hartrees
Energy at 0K	-131.341982
Energy at 298.15K	-131.341402
HF Energy	-131.341982
Nuclear repulsion energy	46.915525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	2966	6.17
2	A'	2107	2023	17.44
3	A'	1097	1053	32.70
4	A'	921	884	54.99
5	A'	436	419	26.36
6	A"	312	299	7.81

Atom	x (Å)	y (Å)
C1	0.160	-1.274
C2	0.000	0.092
N3	-0.313	1.235
H4	1.226	-1.549

	C1	C2	N3	H4
C1		1.3753	2.5529	1.1009
C2	1.3753		1.1848	2.0483
N3	2.5529	1.1848		3.1806
H4	1.1009	2.0483	3.1806

Number	Element	Mulliken
1	C	0.334
2	C	-0.138
3	N	-0.456
4	H	0.260

	x	y	z	Total
	0.000	0.000	-3.371	3.371
CHELPG
AIM
ESP

<r²>	36.295
(<r²>)^1/2	6.025

Number	Element	Mulliken
1	C	-0.130
2	C	0.286
3	N	-0.335
4	H	0.178

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3PW91/6-31+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)