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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	-152.057905
Energy at 298.15K
HF Energy	-152.057905
Nuclear repulsion energy	62.585125

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	2037	2021	0.00	50.26	0.66	0.79
2	Σ_g	903	895	0.00	72.48	0.44	0.61
3	Σ_u	1528	1516	251.31	0.00	0.00	0.00
4	Π_g	310	307	0.00	19.01	0.75	0.86
4	Π_g	310	307	0.00	19.01	0.75	0.86
5	Π_u	164	163	26.20	0.00	0.00	0.00
5	Π_u	164	163	26.20	0.00	0.00	0.00

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	1.980
C4	0.000	0.000	-1.980

	C1	C2	C3	C4
C1		1.3048	1.3275	2.6324
C2	1.3048		2.6324	1.3275
C3	1.3275	2.6324		3.9599
C4	2.6324	1.3275	3.9599

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

using model chemistry: BLYP/6-31G*

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	-152.030777
Energy at 298.15K
HF Energy	-152.030777
Nuclear repulsion energy	62.485819

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	2044	2027	0.00	56.35	0.44	0.61
2	Σ_g	899	892	0.00	66.26	0.35	0.52
3	Σ_u	1541	1529	301.94	0.00	0.00	0.00
4	Π_g	496	492	0.00	7.04	0.75	0.86
4	Π_g	149	148	0.00	17.10	0.75	0.86
5	Π_u	211	209	9.29	0.00	0.00	0.00
5	Π_u	136	135	37.42	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	1.983
C4	0.000	0.000	-1.983

	C1	C2	C3	C4
C1		1.3089	1.3285	2.6373
C2	1.3089		2.6373	1.3285
C3	1.3285	2.6373		3.9658
C4	2.6373	1.3285	3.9658

Number	Element	Mulliken
1	C	0.164
2	C	0.164
3	C	-0.164
4	C	-0.164

<r²>	67.720
(<r²>)^1/2	8.229

Number	Element	Mulliken
1	C	0.164
2	C	0.164
3	C	-0.164
4	C	-0.164

<r²>	67.880
(<r²>)^1/2	8.239

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

using model chemistry: BLYP/6-31G*

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)