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 BLYP/6-31G**

	hartrees
Energy at 0K	-155.913639
Energy at 298.15K	-155.918924
Nuclear repulsion energy	102.895282

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3164	3140	0.00
2	A_g	3079	3055	0.00
3	A_g	3057	3034	0.00
4	A_g	1656	1643	0.00
5	A_g	1450	1438	0.00
6	A_g	1287	1277	0.00
7	A_g	1203	1194	0.00
8	A_g	882	875	0.00
9	A_g	505	501	0.00
10	A_u	1032	1024	22.41
11	A_u	884	877	64.99
12	A_u	525	521	6.28
13	A_u	180	179	0.21
14	B_g	966	958	0.00
15	B_g	889	882	0.00
16	B_g	757	751	0.00
17	B_u	3165	3140	35.67
18	B_u	3078	3054	11.35
19	B_u	3068	3045	33.07
20	B_u	1614	1601	11.40
21	B_u	1389	1378	1.87
22	B_u	1290	1280	1.99
23	B_u	981	974	1.83
24	B_u	293	291	2.32

Unscaled Zero Point Vibrational Energy (zpe) 18196.3 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 18056.2 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 BLYP/6-31G**

A	B	C
1.39926	0.14507	0.13144

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.731
C2	0.000	-0.731
C3	1.114	1.496
C4	-1.114	-1.496
H5	-0.984	1.216
H6	0.984	-1.216
H7	1.063	2.587
H8	2.114	1.051
H9	-1.063	-2.587
H10	-2.114	-1.051

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4612	1.3518	2.4899	1.0973	2.1809	2.1389	2.1377	3.4834	2.7642
C2	1.4612		2.4899	1.3518	2.1809	1.0973	3.4834	2.7642	2.1389	2.1377
C3	1.3518	2.4899		3.7308	2.1173	2.7146	1.0918	1.0940	4.6270	4.1117
C4	2.4899	1.3518	3.7308		2.7146	2.1173	4.6270	4.1117	1.0918	1.0940
H5	1.0973	2.1809	2.1173	2.7146		3.1282	2.4642	3.1024	3.8029	2.5321
H6	2.1809	1.0973	2.7146	2.1173	3.1282		3.8029	2.5321	2.4642	3.1024
H7	2.1389	3.4834	1.0918	4.6270	2.4642	3.8029		1.8606	5.5931	4.8294
H8	2.1377	2.7642	1.0940	4.1117	3.1024	2.5321	1.8606		4.8294	4.7208
H9	3.4834	2.1389	4.6270	1.0918	3.8029	2.4642	5.5931	4.8294		1.8606
H10	2.7642	2.1377	4.1117	1.0940	2.5321	3.1024	4.8294	4.7208	1.8606

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	124.484	C1	C2	H6	116.224
C1	C3	H7	121.802	C1	C3	H8	121.505
C2	C1	C3	124.484	C2	C1	H5	116.224
C2	C4	H9	121.802	C2	C4	H10	121.505
C3	C1	H5	119.292	C4	C2	H6	119.292
H7	C3	H8	116.694	H9	C4	H10	116.694

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.002
2	C	-0.002
3	C	-0.222
4	C	-0.222
5	H	0.058
6	H	0.058
7	H	0.085
8	H	0.081
9	H	0.085
10	H	0.081

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	-22.988	-0.106	0.000
y	-0.106	-23.017	0.000
z	0.000	0.000	-27.775

Traceless
	x	y	z
x	2.408	-0.106	0.000
y	-0.106	2.365	0.000
z	0.000	0.000	-4.773

Polar
3z²-r²	-9.545
x²-y²	0.029
xy	-0.106
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	95.199
(<r²>)^1/2	9.757

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-155.907666
Energy at 298.15K	-155.912859
HF Energy	-155.907666
Nuclear repulsion energy	103.886542

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3141	10.59
2	A	3083	3059	0.75
3	A	3068	3045	39.00
4	A	1622	1610	1.84
5	A	1438	1427	4.84
6	A	1320	1309	0.26
7	A	1043	1035	0.00
8	A	995	987	0.77
9	A	890	883	2.33
10	A	865	858	0.37
11	A	731	726	1.75
12	A	270	268	0.00
13	A	138	137	0.16
14	B	3163	3138	23.75
15	B	3079	3055	5.46
16	B	3055	3031	13.63
17	B	1656	1643	1.90
18	B	1412	1401	0.99
19	B	1283	1273	0.27
20	B	1083	1074	5.77
21	B	1001	993	22.89
22	B	891	884	58.68
23	B	591	586	4.27
24	B	470	467	8.68

Unscaled Zero Point Vibrational Energy (zpe) 18154.5 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 18014.7 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 BLYP/6-31G**

A	B	C
0.70900	0.18429	0.14839

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.080	0.733	0.559
C2	-0.080	-0.733	0.559
C3	-0.080	1.556	-0.499
C4	0.080	-1.556	-0.499
H5	0.333	1.178	1.530
H6	-0.333	-1.178	1.530
H7	0.078	2.633	-0.411
H8	-0.385	1.183	-1.481
H9	-0.078	-2.633	-0.411
H10	0.385	-1.183	-1.481

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4751	1.3503	2.5224	1.0972	2.1832	2.1335	2.1401	3.5072	2.8157
C2	1.4751		2.5224	1.3503	2.1832	1.0972	3.5072	2.8157	2.1335	2.1401
C3	1.3503	2.5224		3.1167	2.1046	3.4145	1.0921	1.0933	4.1905	2.9472
C4	2.5224	1.3503	3.1167		3.4145	2.1046	4.1905	2.9472	1.0921	1.0933
H5	1.0972	2.1832	2.1046	3.4145		2.4492	2.4388	3.0947	4.2971	3.8267
H6	2.1832	1.0972	3.4145	2.1046	2.4492		4.2971	3.8267	2.4388	3.0947
H7	2.1335	3.5072	1.0921	4.1905	2.4388	4.2971		1.8602	5.2689	3.9757
H8	2.1401	2.8157	1.0933	2.9472	3.0947	3.8267	1.8602		3.9757	2.4889
H9	3.5072	2.1335	4.1905	1.0921	4.2971	2.4388	5.2689	3.9757		1.8602
H10	2.8157	2.1401	2.9472	1.0933	3.8267	3.0947	3.9757	2.4889	1.8602

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	126.379	C1	C2	H6	115.369
C1	C3	H7	121.381	C1	C3	H8	121.929
C2	C1	C3	126.379	C2	C1	H5	115.369
C2	C4	H9	121.381	C2	C4	H10	121.929
C3	C1	H5	118.239	C4	C2	H6	118.239
H7	C3	H8	116.685	H9	C4	H10	116.685

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.025
2	C	-0.025
3	C	-0.205
4	C	-0.205
5	H	0.064
6	H	0.064
7	H	0.083
8	H	0.083
9	H	0.083
10	H	0.083

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	0.113	0.113
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.425	0.502	0.000
y	0.502	-23.100	0.000
z	0.000	0.000	-22.986

Traceless
	x	y	z
x	-4.382	0.502	0.000
y	0.502	2.106	0.000
z	0.000	0.000	2.277

Polar
3z²-r²	4.554
x²-y²	-4.325
xy	0.502
xz	0.000
yz	0.000

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

	x	y	z
x	2.683	0.059	0.000
y	0.059	9.508	0.000
z	0.000	0.000	6.839

<r²> (average value of r²) Å²

<r²>	87.098
(<r²>)^1/2	9.333

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

using model chemistry: BLYP/6-31G**

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: BLYP/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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