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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	-130.177421
Energy at 298.15K	-130.176951
HF Energy	-129.955487
Nuclear repulsion energy	47.151152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3376	3155	13.38
2	A'	1795	1677	39.22
3	A'	1178	1101	11.69
4	A'	636	594	12.49
5	A'	449	420	7.06
6	A"	522	488	1.51

Atom	x (Å)	y (Å)
C1	-0.128	-1.234
C2	0.000	0.093
N3	0.048	1.285
H4	0.431	-2.150

	C1	C2	N3	H4
C1		1.3325	2.5246	1.0726
C2	1.3325		1.1931	2.2833
N3	2.5246	1.1931		3.4557
H4	1.0726	2.2833	3.4557

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CISD/3-21G*

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	-130.175996
Energy at 298.15K
HF Energy	-129.956377
Nuclear repulsion energy	47.241962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3451	3225	46.50
2	Σ	1587	1483	49.41
3	Σ	1269	1185	4.98
4	Π	541	506	1.65
4	Π	541	506	1.65
5	Π	199i	186i	52.35
5	Π	199i	186i	52.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.213
C2	0.000	0.000	0.081
N3	0.000	0.000	1.296
H4	0.000	0.000	-2.279

	C1	C2	N3	H4
C1		1.2937	2.5085	1.0658
C2	1.2937		1.2148	2.3594
N3	2.5085	1.2148		3.5743
H4	1.0658	2.3594	3.5743

	hartrees
Energy at 0K	-130.134582
Energy at 298.15K	-130.134156
HF Energy	-129.879567
Nuclear repulsion energy	46.608762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3027	2828	21.53
2	A'	2195	2051	29.85
3	A'	1109	1036	88.24
4	A'	914	854	2.02
5	A'	465	434	22.19
6	A"	438	409	7.88

Atom	x (Å)	y (Å)
C1	-0.059	-1.302
C2	0.000	0.103
N3	-0.086	1.277
H4	0.955	-1.744

	C1	C2	N3	H4
C1		1.4064	2.5789	1.1058
C2	1.4064		1.1767	2.0794
N3	2.5789	1.1767		3.1951
H4	1.1058	2.0794	3.1951

Number	Element	Mulliken
1	C	0.023
2	C	0.084
3	N	-0.433
4	H	0.326

<r²>	36.389
(<r²>)^1/2	6.032

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CISD/3-21G*

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)