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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	-151.917747
Energy at 298.15K
HF Energy	-151.917747
Nuclear repulsion energy	62.428712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2052	2052	0.00	63.22	0.62	0.77
2	Σ_g	904	904	0.00	92.16	0.34	0.51
3	Σ_u	1530	1530	325.33	0.00	0.00	0.00
4	Π_g	191i	191i	0.00	47.12	0.75	0.86
4	Π_g	191i	191i	0.00	47.12	0.75	0.86
5	Π_u	113	113	26.34	0.00	0.00	0.00
5	Π_u	113	113	26.34	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.654
C2	0.000	0.000	-0.654
C3	0.000	0.000	1.985
C4	0.000	0.000	-1.985

	C1	C2	C3	C4
C1		1.3073	1.3313	2.6387
C2	1.3073		2.6387	1.3313
C3	1.3313	2.6387		3.9700
C4	2.6387	1.3313	3.9700

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

using model chemistry: PBEPBE/daug-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	-151.887739
Energy at 298.15K
HF Energy	-151.887739
Nuclear repulsion energy	62.318602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2055	2055	0.00	97.30	0.37	0.54
2	Σ_g	899	899	0.00	88.31	0.26	0.41
3	Σ_u	1542	1542	375.76	0.00	0.00	0.00
4	Π_g	358	358	0.00	0.07	0.75	0.86
4	Π_g	373i	373i	0.00	34.98	0.75	0.86
5	Π_u	182	182	7.29	0.00	0.00	0.00
5	Π_u	19i	19i	39.27	0.00	0.00	0.00

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	1.988
C4	0.000	0.000	-1.988

	C1	C2	C3	C4
C1		1.3119	1.3323	2.6442
C2	1.3119		2.6442	1.3323
C3	1.3323	2.6442		3.9765
C4	2.6442	1.3323	3.9765

Number	Element	Mulliken
1	C	0.917
2	C	0.917
3	C	-0.917
4	C	-0.917

<r²>	68.666
(<r²>)^1/2	8.286

Number	Element	Mulliken
1	C	0.902
2	C	0.902
3	C	-0.902
4	C	-0.902

<r²>	68.876
(<r²>)^1/2	8.299

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

using model chemistry: PBEPBE/daug-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)