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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	-150.120093
Energy at 298.15K
HF Energy	-150.120093
Nuclear repulsion energy	62.073188

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	2139	1880	0.00	29.25	0.58	0.73
2	Σ_g	964	847	0.00	50.92	0.42	0.60
3	Σ_u	1553	1365	425.45	0.00	0.00	0.00
4	Π_g	229	201	0.00	17.66	0.75	0.86
4	Π_g	229	201	0.00	17.66	0.75	0.86
5	Π_u	133	117	13.70	0.00	0.00	0.00
5	Π_u	133	117	13.70	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	1.998
C4	0.000	0.000	-1.998

	C1	C2	C3	C4
C1		1.3032	1.3461	2.6493
C2	1.3032		2.6493	1.3461
C3	1.3461	2.6493		3.9953
C4	2.6493	1.3461	3.9953

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

using model chemistry: mPW1PW91/STO-3G

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	-150.086360
Energy at 298.15K
HF Energy	-150.086360
Nuclear repulsion energy	62.057642

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	2159	1898	0.00	19.79	0.36	0.53
2	Σ_g	966	849	0.00	40.49	0.32	0.48
3	Σ_u	1597	1404	549.30	0.00	0.00	0.00
4	Π_g	515	453	0.00	2.98	0.75	0.86
4	Π_g	216	190	0.00	9.29	0.75	0.86
5	Π_u	205	180	3.39	0.00	0.00	0.00
5	Π_u	125	110	15.81	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.655
C2	0.000	0.000	-0.655
C3	0.000	0.000	1.997
C4	0.000	0.000	-1.997

	C1	C2	C3	C4
C1		1.3096	1.3426	2.6523
C2	1.3096		2.6523	1.3426
C3	1.3426	2.6523		3.9949
C4	2.6523	1.3426	3.9949

Number	Element	Mulliken
1	C	-0.050
2	C	-0.050
3	C	0.050
4	C	0.050

<r²>	66.863
(<r²>)^1/2	8.177

Number	Element	Mulliken
1	C	-0.057
2	C	-0.057
3	C	0.057
4	C	0.057

<r²>	66.837
(<r²>)^1/2	8.175

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

using model chemistry: mPW1PW91/STO-3G

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)