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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	-131.083397
Energy at 298.15K	-131.082907
HF Energy	-130.719385
Nuclear repulsion energy	47.702400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3393	3173	19.11
2	A'	2002	1872	26.82
3	A'	1130	1057	30.68
4	A'	729	681	12.60
5	A'	416	389	3.34
6	A"	472	442	3.00

Atom	x (Å)	y (Å)
C1	-0.087	-1.235
C2	0.000	0.108
N3	-0.005	1.265
H4	0.554	-2.093

	C1	C2	N3	H4
C1		1.3465	2.5016	1.0706
C2	1.3465		1.1566	2.2697
N3	2.5016	1.1566		3.4038
H4	1.0706	2.2697	3.4038

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP3/TZVP

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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	hartrees
Energy at 0K	-131.080057
Energy at 298.15K
HF Energy	-130.718223
Nuclear repulsion energy	47.881004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3512	3284	71.72
2	Σ	1582	1479	58.29
3	Σ	1259	1177	40.17
4	Π	453	424	0.03
4	Π	453	424	0.03
5	Π	546i	511i	58.59
5	Π	546i	511i	58.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.201
C2	0.000	0.000	0.091
N3	0.000	0.000	1.275
H4	0.000	0.000	-2.262

	C1	C2	N3	H4
C1		1.2917	2.4760	1.0610
C2	1.2917		1.1843	2.3527
N3	2.4760	1.1843		3.5370
H4	1.0610	2.3527	3.5370

	hartrees
Energy at 0K	-131.066610
Energy at 298.15K	-131.066032
HF Energy	-130.658440
Nuclear repulsion energy	47.058323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	2904	13.66
2	A'	2260	2113	27.41
3	A'	1071	1001	72.51
4	A'	997	932	7.01
5	A'	413	386	19.05
6	A"	316	296	8.38

Atom	x (Å)	y (Å)
C1	0.064	-1.295
C2	0.000	0.104
N3	-0.216	1.246
H4	1.127	-1.572

	C1	C2	N3	H4
C1		1.4005	2.5569	1.0984
C2	1.4005		1.1628	2.0195
N3	2.5569	1.1628		3.1219
H4	1.0984	2.0195	3.1219

Number	Element	Mulliken
1	C	-0.172
2	C	0.031
3	N	-0.078
4	H	0.218

<r²>	35.756
(<r²>)^1/2	5.980

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP3/TZVP

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)