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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	-152.031175
Energy at 298.15K
HF Energy	-152.031175
Nuclear repulsion energy	63.519004

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	2189	2189	0.00	55.80	0.47	0.64
2	Σ_g	955	955	0.00	90.39	0.35	0.52
3	Σ_u	1627	1627	285.76	0.00	0.00	0.00
4	Π_g	406	406	0.00	3.27	0.75	0.86
4	Π_g	406	406	0.00	3.27	0.75	0.86
5	Π_u	194	194	23.78	0.00	0.00	0.00
5	Π_u	194	194	23.78	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	1.951
C4	0.000	0.000	-1.951

	C1	C2	C3	C4
C1		1.2871	1.3071	2.5943
C2	1.2871		2.5943	1.3071
C3	1.3071	2.5943		3.9014
C4	2.5943	1.3071	3.9014

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-152.000097
Energy at 298.15K
HF Energy	-152.000097
Nuclear repulsion energy	63.447683

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	2193	2193	0.00	53.58	0.38	0.55
2	Σ_g	954	954	0.00	71.91	0.31	0.47
3	Σ_u	1630	1630	408.50	0.00	0.00	0.00
4	Π_g	478	478	0.00	5.12	0.75	0.86
4	Π_g	336	336	0.00	8.41	0.75	0.86
5	Π_u	211	211	8.47	0.00	0.00	0.00
5	Π_u	179	179	33.29	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	1.953
C4	0.000	0.000	-1.953

	C1	C2	C3	C4
C1		1.2906	1.3074	2.5980
C2	1.2906		2.5980	1.3074
C3	1.3074	2.5980		3.9053
C4	2.5980	1.3074	3.9053

Number	Element	Mulliken
1	C	0.119
2	C	0.119
3	C	-0.119
4	C	-0.119

<r²>	66.216
(<r²>)^1/2	8.137

Number	Element	Mulliken
1	C	0.128
2	C	0.128
3	C	-0.128
4	C	-0.128

<r²>	66.296
(<r²>)^1/2	8.142

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

using model chemistry: wB97X-D/6-31G(2df,p)

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)