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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	-152.056490
Energy at 298.15K
HF Energy	-152.056490
Nuclear repulsion energy	63.511045

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	2155	2066	0.00	58.37	0.55	0.71
2	Σ_g	947	908	0.00	91.77	0.39	0.56
3	Σ_u	1610	1543	309.38	0.00	0.00	0.00
4	Π_g	353	339	0.00	4.83	0.75	0.86
4	Π_g	353	339	0.00	4.83	0.75	0.86
5	Π_u	167	160	21.81	0.00	0.00	0.00
5	Π_u	167	160	21.81	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	1.951
C4	0.000	0.000	-1.951

	C1	C2	C3	C4
C1		1.2870	1.3075	2.5944
C2	1.2870		2.5944	1.3075
C3	1.3075	2.5944		3.9019
C4	2.5944	1.3075	3.9019

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

using model chemistry: B1B95/6-311G*

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	-152.026212
Energy at 298.15K
HF Energy	-152.026212
Nuclear repulsion energy	63.411541

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	2158	2068	0.00	71.62	0.41	0.59
2	Σ_g	943	904	0.00	77.00	0.34	0.50
3	Σ_u	1615	1549	391.41	0.00	0.00	0.00
4	Π_g	461	442	0.00	6.17	0.75	0.86
4	Π_g	265	254	0.00	10.09	0.75	0.86
5	Π_u	204	196	6.12	0.00	0.00	0.00
5	Π_u	138	133	33.62	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.645
C2	0.000	0.000	-0.645
C3	0.000	0.000	1.954
C4	0.000	0.000	-1.954

	C1	C2	C3	C4
C1		1.2908	1.3085	2.5992
C2	1.2908		2.5992	1.3085
C3	1.3085	2.5992		3.9077
C4	2.5992	1.3085	3.9077

Number	Element	Mulliken
1	C	0.079
2	C	0.079
3	C	-0.079
4	C	-0.079

<r²>	66.476
(<r²>)^1/2	8.153

Number	Element	Mulliken
1	C	0.078
2	C	0.078
3	C	-0.078
4	C	-0.078

<r²>	66.630
(<r²>)^1/2	8.163

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

using model chemistry: B1B95/6-311G*

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)