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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	-151.205608
Energy at 298.15K
HF Energy	-151.205608
Nuclear repulsion energy	62.458690

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	2026	2012	0.00	56.16	0.74	0.85
2	Σ_g	878	873	0.00	70.91	0.52	0.69
3	Σ_u	1449	1440	221.37	0.00	0.00	0.00
4	Π_g	101i	101i	0.00	43.40	0.75	0.86
4	Π_g	101i	101i	0.00	43.40	0.75	0.86
5	Π_u	104	104	19.06	0.00	0.00	0.00
5	Π_u	104	104	19.06	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.648
C2	0.000	0.000	-0.648
C3	0.000	0.000	1.985
C4	0.000	0.000	-1.985

	C1	C2	C3	C4
C1		1.2967	1.3368	2.6335
C2	1.2967		2.6335	1.3368
C3	1.3368	2.6335		3.9703
C4	2.6335	1.3368	3.9703

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

using model chemistry: BLYP/3-21G*

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	-151.179710
Energy at 298.15K
HF Energy	-151.179710
Nuclear repulsion energy	62.377309

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	2032	2019	0.00	46.35	0.45	0.63
2	Σ_g	876	870	0.00	65.12	0.36	0.53
3	Σ_u	1471	1462	271.91	0.00	0.00	0.00
4	Π_g	458	455	0.00	7.85	0.75	0.86
4	Π_g	256i	254i	0.00	19.17	0.75	0.86
5	Π_u	167	166	4.62	0.00	0.00	0.00
5	Π_u	90	89	26.35	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.651
C2	0.000	0.000	-0.651
C3	0.000	0.000	1.987
C4	0.000	0.000	-1.987

	C1	C2	C3	C4
C1		1.3010	1.3369	2.6380
C2	1.3010		2.6380	1.3369
C3	1.3369	2.6380		3.9749
C4	2.6380	1.3369	3.9749

Number	Element	Mulliken
1	C	-0.070
2	C	-0.070
3	C	0.070
4	C	0.070

<r²>	68.094
(<r²>)^1/2	8.252

Number	Element	Mulliken
1	C	-0.068
2	C	-0.068
3	C	0.068
4	C	0.068

<r²>	68.213
(<r²>)^1/2	8.259

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

using model chemistry: BLYP/3-21G*

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)