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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	-151.203636
Energy at 298.15K
HF Energy	-151.203636
Nuclear repulsion energy	63.673421

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	2328	2124	0.00	115.62	0.37	0.54
2	Σ_g	1008	920	0.00	339.32	0.29	0.44
3	Σ_u	1723	1572	170.81	0.00	0.00	0.00
4	Π_g	402	366	0.00	16.50	0.75	0.86
4	Π_g	402	366	0.00	16.50	0.75	0.86
5	Π_u	207	188	25.42	0.00	0.00	0.00
5	Π_u	207	188	25.42	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.641
C2	0.000	0.000	-0.641
C3	0.000	0.000	1.946
C4	0.000	0.000	-1.946

	C1	C2	C3	C4
C1		1.2816	1.3054	2.5870
C2	1.2816		2.5870	1.3054
C3	1.3054	2.5870		3.8924
C4	2.5870	1.3054	3.8924

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

using model chemistry: HF/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	-151.154164
Energy at 298.15K
HF Energy	-151.154164
Nuclear repulsion energy	63.666819

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	2323	2118	0.00	95.50	0.25	0.40
2	Σ_g	1014	925	0.00	127.74	0.20	0.33
3	Σ_u	1719	1568	488.22	0.00	0.00	0.00
4	Π_g	464	423	0.00	1.64	0.75	0.86
4	Π_g	308	281	0.00	12.87	0.75	0.86
5	Π_u	214	195	4.76	0.00	0.00	0.00
5	Π_u	193	176	27.87	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.643
C2	0.000	0.000	-0.643
C3	0.000	0.000	1.946
C4	0.000	0.000	-1.946

	C1	C2	C3	C4
C1		1.2855	1.3033	2.5888
C2	1.2855		2.5888	1.3033
C3	1.3033	2.5888		3.8920
C4	2.5888	1.3033	3.8920

Number	Element	Mulliken
1	C	0.479
2	C	0.479
3	C	-0.479
4	C	-0.479

<r²>	66.821
(<r²>)^1/2	8.174

Number	Element	Mulliken
1	C	0.474
2	C	0.474
3	C	-0.474
4	C	-0.474

<r²>	66.681
(<r²>)^1/2	8.166

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

using model chemistry: HF/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)