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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	-151.917457
Energy at 298.15K
HF Energy	-151.917457
Nuclear repulsion energy	62.422246

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	2054	2042	0.00	63.89	0.65	0.78
2	Σ_g	904	898	0.00	91.28	0.36	0.53
3	Σ_u	1530	1520	325.07	0.00	0.00	0.00
4	Π_g	185i	184i	0.00	47.66	0.75	0.86
4	Π_g	185i	184i	0.00	47.66	0.75	0.86
5	Π_u	114	113	26.47	0.00	0.00	0.00
5	Π_u	114	113	26.47	0.00	0.00	0.00

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	1.985
C4	0.000	0.000	-1.985

	C1	C2	C3	C4
C1		1.3076	1.3314	2.6390
C2	1.3076		2.6390	1.3314
C3	1.3314	2.6390		3.9704
C4	2.6390	1.3314	3.9704

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

using model chemistry: PBEPBEultrafine/aug-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	-151.887482
Energy at 298.15K
HF Energy	-151.887482
Nuclear repulsion energy	62.311997

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	2057	2045	0.00	95.91	0.40	0.57
2	Σ_g	899	894	0.00	86.99	0.27	0.42
3	Σ_u	1542	1533	375.90	0.00	0.00	0.00
4	Π_g	362	360	0.00	0.02	0.75	0.86
4	Π_g	367i	364i	0.00	35.31	0.75	0.86
5	Π_u	182	181	7.27	0.00	0.00	0.00
5	Π_u	6i	6i	39.39	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.656
C2	0.000	0.000	-0.656
C3	0.000	0.000	1.988
C4	0.000	0.000	-1.988

	C1	C2	C3	C4
C1		1.3121	1.3324	2.6445
C2	1.3121		2.6445	1.3324
C3	1.3324	2.6445		3.9769
C4	2.6445	1.3324	3.9769

Number	Element	Mulliken
1	C	0.795
2	C	0.795
3	C	-0.795
4	C	-0.795

<r²>	68.678
(<r²>)^1/2	8.287

Number	Element	Mulliken
1	C	0.769
2	C	0.769
3	C	-0.769
4	C	-0.769

<r²>	68.888
(<r²>)^1/2	8.300

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

using model chemistry: PBEPBEultrafine/aug-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)