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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	-152.089486
Energy at 298.15K
HF Energy	-152.089486
Nuclear repulsion energy	63.623745

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	2147	2147	0.00	63.25	0.54	0.70
2	Σ_g	948	948	0.00	105.01	0.31	0.47
3	Σ_u	1600	1600	325.58	0.00	0.00	0.00
4	Π_g	366	366	0.00	21.92	0.75	0.86
4	Π_g	366	366	0.00	21.92	0.75	0.86
5	Π_u	172	172	26.52	0.00	0.00	0.00
5	Π_u	172	172	26.52	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.642
C2	0.000	0.000	-0.642
C3	0.000	0.000	1.948
C4	0.000	0.000	-1.948

	C1	C2	C3	C4
C1		1.2840	1.3056	2.5896
C2	1.2840		2.5896	1.3056
C3	1.3056	2.5896		3.8952
C4	2.5896	1.3056	3.8952

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

using model chemistry: mPW1PW91/daug-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	-152.056391
Energy at 298.15K
HF Energy	-152.056391
Nuclear repulsion energy	63.538377

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	2148	2148	0.00	92.69	0.33	0.50
2	Σ_g	945	945	0.00	88.62	0.23	0.38
3	Σ_u	1611	1611	419.08	0.00	0.00	0.00
4	Π_g	479	479	0.00	0.27	0.75	0.86
4	Π_g	280	280	0.00	17.39	0.75	0.86
5	Π_u	209	209	7.59	0.00	0.00	0.00
5	Π_u	143	143	37.64	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	1.950
C4	0.000	0.000	-1.950

	C1	C2	C3	C4
C1		1.2885	1.3056	2.5942
C2	1.2885		2.5942	1.3056
C3	1.3056	2.5942		3.8998
C4	2.5942	1.3056	3.8998

Number	Element	Mulliken
1	C	0.854
2	C	0.854
3	C	-0.854
4	C	-0.854

<r²>	66.535
(<r²>)^1/2	8.157

Number	Element	Mulliken
1	C	0.831
2	C	0.831
3	C	-0.831
4	C	-0.831

<r²>	66.675
(<r²>)^1/2	8.165

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

using model chemistry: mPW1PW91/daug-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)