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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	-152.119447
Energy at 298.15K
HF Energy	-152.119447
Nuclear repulsion energy	62.788485

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	2112	2054	0.00	49.71	0.58	0.74
2	Σ_g	931	906	0.00	87.68	0.43	0.60
3	Σ_u	1569	1525	282.66	0.00	0.00	0.00
4	Π_g	367	357	0.00	8.81	0.75	0.86
4	Π_g	367	357	0.00	8.81	0.75	0.86
5	Π_u	169	165	25.32	0.00	0.00	0.00
5	Π_u	169	165	25.32	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.649
C2	0.000	0.000	-0.649
C3	0.000	0.000	1.974
C4	0.000	0.000	-1.974

	C1	C2	C3	C4
C1		1.2985	1.3245	2.6230
C2	1.2985		2.6230	1.3245
C3	1.3245	2.6230		3.9475
C4	2.6230	1.3245	3.9475

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

using model chemistry: TPSSh/cc-pVDZ

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	-152.086095
Energy at 298.15K
HF Energy	-152.086095
Nuclear repulsion energy	62.691055

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	2115	2056	0.00	65.94	0.40	0.57
2	Σ_g	927	902	0.00	72.83	0.35	0.52
3	Σ_u	1585	1541	360.46	0.00	0.00	0.00
4	Π_g	496	483	0.00	9.45	0.75	0.86
4	Π_g	277	269	0.00	8.46	0.75	0.86
5	Π_u	211	205	7.50	0.00	0.00	0.00
5	Π_u	139	135	36.46	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	1.976
C4	0.000	0.000	-1.976

	C1	C2	C3	C4
C1		1.3039	1.3245	2.6284
C2	1.3039		2.6284	1.3245
C3	1.3245	2.6284		3.9529
C4	2.6284	1.3245	3.9529

Number	Element	Mulliken
1	C	0.201
2	C	0.201
3	C	-0.201
4	C	-0.201

<r²>	67.679
(<r²>)^1/2	8.227

Number	Element	Mulliken
1	C	0.198
2	C	0.198
3	C	-0.198
4	C	-0.198

<r²>	67.830
(<r²>)^1/2	8.236

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

using model chemistry: TPSSh/cc-pVDZ

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)