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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	³Σ_g
2	1	yes	D*H	¹Σ

	hartrees
Energy at 0K	-151.654671
Energy at 298.15K
HF Energy	-151.201458
Nuclear repulsion energy	62.666613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2135	2135	0.00
2	Σ_g	946	946	0.00
3	Σ_u	1588	1588	505.47
4	Π_g	127i	127i	0.00
4	Π_g	127i	127i	0.00
5	Π_u	149	149	14.57
5	Π_u	149	149	14.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.652
C2	0.000	0.000	-0.652
C3	0.000	0.000	1.977
C4	0.000	0.000	-1.977

	C1	C2	C3	C4
C1		1.3046	1.3249	2.6295
C2	1.3046		2.6295	1.3249
C3	1.3249	2.6295		3.9544
C4	2.6295	1.3249	3.9544

All results from a given calculation for C₄ (Carbon tetramer)

using model chemistry: MP3=FULL/aug-cc-pVDZ

States and conformations

State 1 (³Σ_g)

State 2 (¹Σ)

	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	-151.638157
Energy at 298.15K
HF Energy	-151.151184
Nuclear repulsion energy	62.421312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2097	2097	0.00
2	Σ_g	931	931	0.00
3	Σ_u	1586	1586	436.34
4	Π_g	188	188	0.00
4	Π_g	289i	289i	0.00
5	Π_u	173	173	5.29
5	Π_u	109	109	29.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.656
C2	0.000	0.000	-0.656
C3	0.000	0.000	1.985
C4	0.000	0.000	-1.985

	C1	C2	C3	C4
C1		1.3127	1.3283	2.6410
C2	1.3127		2.6410	1.3283
C3	1.3283	2.6410		3.9694
C4	2.6410	1.3283	3.9694

All results from a given calculation for C4 (Carbon tetramer)

using model chemistry: MP3=FULL/aug-cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σ)

All results from a given calculation for C₄ (Carbon tetramer)

State 1 (³Σ_g)

State 2 (¹Σ)