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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	-131.083483
Energy at 298.15K	-131.082882
HF Energy	-130.695791
Nuclear repulsion energy	46.664144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3338	3338	18.49
2	A'	1833	1833	43.16
3	A'	1144	1144	11.08
4	A'	656	656	23.99
5	A'	383	383	2.29
6	A"	417	417	0.77

Atom	x (Å)	y (Å)
C1	0.056	-1.253
C2	0.000	0.097
N3	-0.156	1.289
H4	0.755	-2.083

	C1	C2	N3	H4
C1		1.3512	2.5509	1.0845
C2	1.3512		1.2022	2.3067
N3	2.5509	1.2022		3.4926
H4	1.0845	2.3067	3.4926

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCSD=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	-131.080640
Energy at 298.15K
HF Energy	-130.693343
Nuclear repulsion energy	46.809092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3424	3424	63.01
2	Σ	1661	1661	49.26
3	Σ	1228	1228	5.36
4	Π	421	421
4	Π	421	421
5	Π	483i	483i	46.63
5	Π	483i	483i	46.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.227
C2	0.000	0.000	0.088
N3	0.000	0.000	1.306
H4	0.000	0.000	-2.304

	C1	C2	N3	H4
C1		1.3149	2.5331	1.0767
C2	1.3149		1.2183	2.3915
N3	2.5331	1.2183		3.6098
H4	1.0767	2.3915	3.6098

	hartrees
Energy at 0K	-131.060239
Energy at 298.15K	-131.059635
HF Energy	-130.634800
Nuclear repulsion energy	46.284044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3046	3046	13.56
2	A'	2123	2123	46.28
3	A'	1065	1065	61.42
4	A'	981	981	10.19
5	A'	419	419	17.06
6	A"	291	291	9.74

Atom	x (Å)	y (Å)
C1	-0.009	-1.318
C2	0.000	0.102
N3	-0.142	1.279
H4	1.052	-1.658

	C1	C2	N3	H4
C1		1.4196	2.5999	1.1139
C2	1.4196		1.1855	2.0498
N3	2.5999	1.1855		3.1699
H4	1.1139	2.0498	3.1699

Number	Element	Mulliken
1	C	0.618
2	C	-0.046
3	N	-0.333
4	H	-0.239

<r²>	36.943
(<r²>)^1/2	6.078

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCSD=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)