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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	-152.153839
Energy at 298.15K
HF Energy	-152.153839
Nuclear repulsion energy	63.354353

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	2100	2027	0.00	59.03	0.56	0.72
2	Σ_g	928	896	0.00	100.01	0.32	0.48
3	Σ_u	1561	1507	316.51	0.00	0.00	0.00
4	Π_g	331	319	0.00	28.05	0.75	0.86
4	Π_g	331	319	0.00	28.05	0.75	0.86
5	Π_u	163	158	26.89	0.00	0.00	0.00
5	Π_u	163	158	26.89	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.644
C2	0.000	0.000	-0.644
C3	0.000	0.000	1.956
C4	0.000	0.000	-1.956

	C1	C2	C3	C4
C1		1.2879	1.3120	2.6000
C2	1.2879		2.6000	1.3120
C3	1.3120	2.6000		3.9120
C4	2.6000	1.3120	3.9120

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	-152.120518
Energy at 298.15K
HF Energy	-152.120518
Nuclear repulsion energy	63.256952

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	2101	2028	0.00	97.91	0.34	0.51
2	Σ_g	924	892	0.00	87.13	0.24	0.39
3	Σ_u	1578	1523	387.35	0.00	0.00	0.00
4	Π_g	470	454	0.00	0.16	0.75	0.86
4	Π_g	216	208	0.00	20.57	0.75	0.86
5	Π_u	207	200	7.41	0.00	0.00	0.00
5	Π_u	128	123	38.75	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.647
C2	0.000	0.000	-0.647
C3	0.000	0.000	1.959
C4	0.000	0.000	-1.959

	C1	C2	C3	C4
C1		1.2933	1.3120	2.6053
C2	1.2933		2.6053	1.3120
C3	1.3120	2.6053		3.9173
C4	2.6053	1.3120	3.9173

Number	Element	Mulliken
1	C	0.748
2	C	0.748
3	C	-0.748
4	C	-0.748

<r²>	66.996
(<r²>)^1/2	8.185

Number	Element	Mulliken
1	C	0.742
2	C	0.742
3	C	-0.742
4	C	-0.742

<r²>	67.173
(<r²>)^1/2	8.196

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

using model chemistry: TPSSh/aug-cc-pVTZ

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)