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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	-151.955300
Energy at 298.15K
HF Energy	-151.804239
Nuclear repulsion energy	62.810366

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	2116	2116	0.00	58.17	0.43	0.60
2	Σ_g	930	930	0.00	84.02	0.26	0.42
3	Σ_u	1574	1574	353.19	0.00	0.35	0.51
4	Π_g	145	145	0.00	8.25	0.75	0.86
4	Π_g	145	145	0.00	8.25	0.75	0.86
5	Π_u	146	146	22.78	0.00	0.75	0.86
5	Π_u	146	146	22.78	0.00	0.75	0.86

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	1.973
C4	0.000	0.000	-1.973

	C1	C2	C3	C4
C1		1.3024	1.3214	2.6238
C2	1.3024		2.6238	1.3214
C3	1.3214	2.6238		3.9452
C4	2.6238	1.3214	3.9452

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

using model chemistry: B2PLYP=FULLultrafine/daug-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	-151.932118
Energy at 298.15K
HF Energy	-151.769017
Nuclear repulsion energy	62.620354

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	2095	2095	0.00	81.56	0.30	0.46
2	Σ_g	919	919	0.00	85.73	0.22	0.36
3	Σ_u	1577	1577	387.71	0.00	0.74	0.85
4	Π_g	327	327	0.00	0.30	0.75	0.86
4	Π_g	194i	194i	0.00	10.41	0.75	0.86
5	Π_u	186	186	6.97	0.00	0.49	0.66
5	Π_u	111	111	36.08	0.00	0.75	0.86

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	1.978
C4	0.000	0.000	-1.978

	C1	C2	C3	C4
C1		1.3077	1.3246	2.6323
C2	1.3077		2.6323	1.3246
C3	1.3246	2.6323		3.9569
C4	2.6323	1.3246	3.9569

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

using model chemistry: B2PLYP=FULLultrafine/daug-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)