CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-155.826960
Energy at 298.15K	-155.832251
Nuclear repulsion energy	103.459100

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3158	3136	0.00
2	A_g	3070	3048	0.00
3	A_g	3054	3033	0.00
4	A_g	1650	1639	0.00
5	A_g	1425	1415	0.00
6	A_g	1272	1263	0.00
7	A_g	1196	1188	0.00
8	A_g	881	875	0.00
9	A_g	502	499	0.00
10	A_u	1024	1017	33.68
11	A_u	894	888	74.10
12	A_u	524	521	10.61
13	A_u	177	176	0.55
14	B_g	963	957	0.00
15	B_g	897	890	0.00
16	B_g	759	754	0.00
17	B_u	3158	3136	22.86
18	B_u	3069	3048	4.96
19	B_u	3065	3044	28.05
20	B_u	1603	1592	18.04
21	B_u	1369	1360	5.07
22	B_u	1274	1265	2.68
23	B_u	968	961	1.98
24	B_u	284	282	2.44

Unscaled Zero Point Vibrational Energy (zpe) 18117.6 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 17992.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/cc-pVTZ

A	B	C
1.40636	0.14711	0.13318

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.326	0.648
C2	0.326	-0.648
C3	0.326	1.824
C4	-0.326	-1.824
H5	-1.421	0.641
H6	1.421	-0.641
H7	-0.206	2.775
H8	1.417	1.866
H9	0.206	-2.775
H10	-1.417	-1.866

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4513	1.3438	2.4721	1.0953	2.1713	2.1296	2.1260	3.4641	2.7409
C2	1.4513		2.4721	1.3438	2.1713	1.0953	3.4641	2.7409	2.1296	2.1260
C3	1.3438	2.4721		3.7052	2.1095	2.6973	1.0896	1.0922	4.5999	4.0805
C4	2.4721	1.3438	3.7052		2.6973	2.1095	4.5999	4.0805	1.0896	1.0922
H5	1.0953	2.1713	2.1095	2.6973		3.1181	2.4550	3.0911	3.7836	2.5070
H6	2.1713	1.0953	2.6973	2.1095	3.1181		3.7836	2.5070	2.4550	3.0911
H7	2.1296	3.4641	1.0896	4.5999	2.4550	3.7836		1.8604	5.5645	4.7958
H8	2.1260	2.7409	1.0922	4.0805	3.0911	2.5070	1.8604		4.7958	4.6860
H9	3.4641	2.1296	4.5999	1.0896	3.7836	2.4550	5.5645	4.7958		1.8604
H10	2.7409	2.1260	4.0805	1.0922	2.5070	3.0911	4.7958	4.6860	1.8604

picture of 1,3-Butadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.318	C1	C2	H6	116.301
C1	C3	H7	121.769	C1	C3	H8	121.213
C2	C1	C3	124.318	C2	C1	H5	116.301
C2	C4	H9	121.769	C2	C4	H10	121.213
C3	C1	H5	119.380	C4	C2	H6	119.380
H7	C3	H8	117.018	H9	C4	H10	117.018

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.049
2	C	-0.049
3	C	-0.251
4	C	-0.251
5	H	0.093
6	H	0.093
7	H	0.109
8	H	0.099
9	H	0.109
10	H	0.099

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.112	-0.041	0.000
y	-0.041	-23.360	0.000
z	0.000	0.000	-28.718

Traceless
	x	y	z
x	2.927	-0.041	0.000
y	-0.041	2.556	0.000
z	0.000	0.000	-5.482

Polar
3z²-r²	-10.965
x²-y²	0.247
xy	-0.041
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.922	1.451	0.000
y	1.451	12.531	0.000
z	0.000	0.000	4.042

<r²> (average value of r²) Å²

<r²>	94.480
(<r²>)^1/2	9.720

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-155.821124
Energy at 298.15K	-155.826363
HF Energy	-155.821124
Nuclear repulsion energy	104.521201

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3137	5.95
2	A	3075	3054	0.04
3	A	3066	3045	28.42
4	A	1622	1611	2.51
5	A	1417	1407	9.81
6	A	1302	1293	0.16
7	A	1037	1030	0.05
8	A	985	978	1.67
9	A	902	896	4.62
10	A	868	862	0.99
11	A	734	729	2.79
12	A	263	262	0.00
13	A	159	158	0.28
14	B	3158	3136	15.71
15	B	3071	3050	3.93
16	B	3054	3033	8.85
17	B	1645	1633	4.37
18	B	1389	1379	2.49
19	B	1270	1262	0.27
20	B	1072	1064	4.85
21	B	996	989	29.12
22	B	903	897	69.24
23	B	598	594	7.70
24	B	457	454	12.90

Unscaled Zero Point Vibrational Energy (zpe) 18099.8 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 17974.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/cc-pVTZ

A	B	C
0.71578	0.18679	0.15115

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.094	0.726	0.554
C2	-0.094	-0.726	0.554
C3	-0.094	1.543	-0.494
C4	0.094	-1.543	-0.494
H5	0.392	1.167	1.511
H6	-0.392	-1.167	1.511
H7	0.085	2.615	-0.416
H8	-0.450	1.167	-1.455
H9	-0.085	-2.615	-0.416
H10	0.450	-1.167	-1.455

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4649	1.3417	2.4995	1.0949	2.1765	2.1231	2.1274	3.4839	2.7834
C2	1.4649		2.4995	1.3417	2.1765	1.0949	3.4839	2.7834	2.1231	2.1274
C3	1.3417	2.4995		3.0920	2.0969	3.3840	1.0898	1.0916	4.1591	2.9270
C4	2.4995	1.3417	3.0920		3.3840	2.0969	4.1591	2.9270	1.0898	1.0916
H5	1.0949	2.1765	2.0969	3.3840		2.4621	2.4297	3.0831	4.2712	3.7746
H6	2.1765	1.0949	3.3840	2.0969	2.4621		4.2712	3.7746	2.4297	3.0831
H7	2.1231	3.4839	1.0898	4.1591	2.4297	4.2712		1.8608	5.2332	3.9397
H8	2.1274	2.7834	1.0916	2.9270	3.0831	3.7746	1.8608		3.9397	2.5024
H9	3.4839	2.1231	4.1591	1.0898	4.2712	2.4297	5.2332	3.9397		1.8608
H10	2.7834	2.1274	2.9270	1.0916	3.7746	3.0831	3.9397	2.5024	1.8608

picture of 1,3-Butadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.842	C1	C2	H6	115.724
C1	C3	H7	121.314	C1	C3	H8	121.587
C2	C1	C3	125.842	C2	C1	H5	115.724
C2	C4	H9	121.314	C2	C4	H10	121.587
C3	C1	H5	118.415	C4	C2	H6	118.415
H7	C3	H8	117.091	H9	C4	H10	117.091

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.073
2	C	-0.073
3	C	-0.238
4	C	-0.238
5	H	0.100
6	H	0.100
7	H	0.109
8	H	0.101
9	H	0.109
10	H	0.101

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.121	0.121
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.161	0.649	0.000
y	0.649	-23.493	0.000
z	0.000	0.000	-23.361

Traceless
	x	y	z
x	-4.734	0.649	0.000
y	0.649	2.268	0.000
z	0.000	0.000	2.466

Polar
3z²-r²	4.933
x²-y²	-4.668
xy	0.649
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.296	-0.025	0.000
y	-0.025	10.204	0.000
z	0.000	0.000	7.531

<r²> (average value of r²) Å²

<r²>	86.342
(<r²>)^1/2	9.292

All results from a given calculation for CH₂CHCHCH₂ (1,3-Butadiene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHCHCH2 (1,3-Butadiene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂CHCHCH₂ (1,3-Butadiene)