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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	-131.036368
Energy at 298.15K	-131.035898
HF Energy	-130.690167
Nuclear repulsion energy	47.123032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3364	3189	20.71
2	A'	1977	1874	34.11
3	A'	1125	1067	31.89
4	A'	740	701	13.34
5	A'	423	401	2.95
6	A"	486	460	3.43

Atom	x (Å)	y (Å)
C1	-0.114	-1.249
C2	0.000	0.110
N3	0.021	1.280
H4	0.533	-2.123

	C1	C2	N3	H4
C1		1.3645	2.5326	1.0867
C2	1.3645		1.1694	2.2959
N3	2.5326	1.1694		3.4406
H4	1.0867	2.2959	3.4406

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP3/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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	hartrees
Energy at 0K	-131.033008
Energy at 298.15K
HF Energy	-130.688960
Nuclear repulsion energy	47.290047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3484	3303	78.69
2	Σ	1572	1490	63.11
3	Σ	1256	1191	40.02
4	Π	479	454	0.13
4	Π	479	454	0.13
5	Π	421i	399i	47.73
5	Π	421i	399i	47.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.216
C2	0.000	0.000	0.093
N3	0.000	0.000	1.291
H4	0.000	0.000	-2.292

	C1	C2	N3	H4
C1		1.3093	2.5069	1.0758
C2	1.3093		1.1976	2.3851
N3	2.5069	1.1976		3.5828
H4	1.0758	2.3851	3.5828

	hartrees
Energy at 0K	-131.022576
Energy at 298.15K	-131.022008
HF Energy	-130.629915
Nuclear repulsion energy	46.465147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	2920	18.20
2	A'	2248	2131	30.48
3	A'	1073	1017	66.46
4	A'	998	946	7.69
5	A'	422	400	17.24
6	A"	317	301	8.99

Atom	x (Å)	y (Å)
C1	0.004	-1.314
C2	0.000	0.104
N3	-0.156	1.271
H4	1.072	-1.635

	C1	C2	N3	H4
C1		1.4184	2.5902	1.1151
C2	1.4184		1.1773	2.0427
N3	2.5902	1.1773		3.1547
H4	1.1151	2.0427	3.1547

Number	Element	Mulliken
1	C	-0.018
2	C	0.021
3	N	-0.111
4	H	0.107

<r²>	36.292
(<r²>)^1/2	6.024

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP3/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)