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 B3LYP/CEP-31G

	hartrees
Energy at 0K	-26.120402
Energy at 298.15K	-26.125821
Nuclear repulsion energy	55.246421

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3245	3143	0.00
2	A_g	3157	3057	0.00
3	A_g	3139	3040	0.00
4	A_g	1698	1645	0.00
5	A_g	1482	1435	0.00
6	A_g	1319	1277	0.00
7	A_g	1242	1203	0.00
8	A_g	899	871	0.00
9	A_g	510	494	0.00
10	A_u	1080	1045	75.02
11	A_u	973	942	182.41
12	A_u	558	541	19.01
13	A_u	189	183	0.56
14	B_g	1039	1007	0.00
15	B_g	967	937	0.00
16	B_g	792	767	0.00
17	B_u	3246	3144	85.44
18	B_u	3159	3059	20.14
19	B_u	3144	3044	34.80
20	B_u	1639	1587	24.78
21	B_u	1420	1376	5.18
22	B_u	1324	1282	1.32
23	B_u	1000	968	6.12
24	B_u	298	289	2.56

Unscaled Zero Point Vibrational Energy (zpe) 18759.3 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 18166.5 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 B3LYP/CEP-31G

A	B	C
1.36241	0.14207	0.12866

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.741
C2	0.000	-0.741
C3	1.143	1.501
C4	-1.143	-1.501
H5	-0.982	1.230
H6	0.982	-1.230
H7	1.105	2.595
H8	2.137	1.040
H9	-1.105	-2.595
H10	-2.137	-1.040

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4811	1.3733	2.5163	1.0971	2.2019	2.1586	2.1580	3.5137	2.7816
C2	1.4811		2.5163	1.3733	2.2019	1.0971	3.5137	2.7816	2.1586	2.1580
C3	1.3733	2.5163		3.7739	2.1422	2.7363	1.0945	1.0955	4.6725	4.1495
C4	2.5163	1.3733	3.7739		2.7363	2.1422	4.6725	4.1495	1.0945	1.0955
H5	1.0971	2.2019	2.1422	2.7363		3.1481	2.4931	3.1246	3.8273	2.5475
H6	2.2019	1.0971	2.7363	2.1422	3.1481		3.8273	2.5475	2.4931	3.1246
H7	2.1586	3.5137	1.0945	4.6725	2.4931	3.8273		1.8664	5.6407	4.8706
H8	2.1580	2.7816	1.0955	4.1495	3.1246	2.5475	1.8664		4.8706	4.7535
H9	3.5137	2.1586	4.6725	1.0945	3.8273	2.4931	5.6407	4.8706		1.8664
H10	2.7816	2.1580	4.1495	1.0955	2.5475	3.1246	4.8706	4.7535	1.8664

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	123.627	C1	C2	H6	116.524
C1	C3	H7	121.613	C1	C3	H8	121.480
C2	C1	C3	123.627	C2	C1	H5	116.524
C2	C4	H9	121.613	C2	C4	H10	121.480
C3	C1	H5	119.849	C4	C2	H6	119.849
H7	C3	H8	116.907	H9	C4	H10	116.907

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.019
2	C	-0.019
3	C	-0.664
4	C	-0.664
5	H	0.283
6	H	0.283
7	H	0.193
8	H	0.207
9	H	0.193
10	H	0.207

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	-22.286	-0.364	0.000
y	-0.364	-22.571	0.000
z	0.000	0.000	-29.133

Traceless
	x	y	z
x	3.566	-0.364	0.000
y	-0.364	3.139	0.000
z	0.000	0.000	-6.705

Polar
3z²-r²	-13.410
x²-y²	0.285
xy	-0.364
xz	0.000
yz	0.000

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

	x	y	z
x	8.704	3.791	0.000
y	3.791	9.118	0.000
z	0.000	0.000	2.910

<r²> (average value of r²) Å²

<r²>	80.437
(<r²>)^1/2	8.969

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-26.113122
Energy at 298.15K	-26.118385
HF Energy	-26.113122
Nuclear repulsion energy	55.774865

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3250	3147	24.86
2	A	3166	3066	8.13
3	A	3146	3046	41.00
4	A	1669	1616	1.94
5	A	1469	1423	14.32
6	A	1343	1301	0.02
7	A	1071	1037	0.31
8	A	1034	1001	1.13
9	A	961	930	7.46
10	A	882	854	0.54
11	A	755	732	2.23
12	A	278	270	0.04
13	A	118	114	0.05
14	B	3244	3141	60.18
15	B	3154	3054	20.37
16	B	3131	3032	10.07
17	B	1678	1625	3.37
18	B	1440	1394	3.95
19	B	1310	1269	0.24
20	B	1087	1053	11.74
21	B	1037	1004	50.47
22	B	969	939	169.71
23	B	596	578	11.33
24	B	496	481	21.83

Unscaled Zero Point Vibrational Energy (zpe) 18642.3 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 18053.2 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 B3LYP/CEP-31G

A	B	C
0.67851	0.18285	0.14583

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	0.742	0.579
C2	-0.076	-0.742	0.579
C3	-0.076	1.561	-0.515
C4	0.076	-1.561	-0.515
H5	0.308	1.201	1.548
H6	-0.308	-1.201	1.548
H7	0.069	2.643	-0.429
H8	-0.360	1.173	-1.498
H9	-0.069	-2.643	-0.429
H10	0.360	-1.173	-1.498

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4921	1.3747	2.5497	1.0972	2.2048	2.1518	2.1656	3.5354	2.8397
C2	1.4921		2.5497	1.3747	2.2048	1.0972	3.5354	2.8397	2.1518	2.1656
C3	1.3747	2.5497		3.1255	2.1294	3.4550	1.0956	1.0944	4.2052	2.9381
C4	2.5497	1.3747	3.1255		3.4550	2.1294	4.2052	2.9381	1.0956	1.0944
H5	1.0972	2.2048	2.1294	3.4550		2.4788	2.4593	3.1190	4.3391	3.8625
H6	2.2048	1.0972	3.4550	2.1294	2.4788		4.3391	3.8625	2.4593	3.1190
H7	2.1518	3.5354	1.0956	4.2052	2.4593	4.3391		1.8679	5.2886	3.9743
H8	2.1656	2.8397	1.0944	2.9381	3.1190	3.8625	1.8679		3.9743	2.4546
H9	3.5354	2.1518	4.2052	1.0956	4.3391	2.4593	5.2886	3.9743		1.8679
H10	2.8397	2.1656	2.9381	1.0944	3.8625	3.1190	3.9743	2.4546	1.8679

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	125.540	C1	C2	H6	115.919
C1	C3	H7	120.750	C1	C3	H8	122.176
C2	C1	C3	125.540	C2	C1	H5	115.919
C2	C4	H9	120.750	C2	C4	H10	122.176
C3	C1	H5	118.528	C4	C2	H6	118.528
H7	C3	H8	117.066	H9	C4	H10	117.066

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.156
2	C	-0.156
3	C	-0.478
4	C	-0.478
5	H	0.248
6	H	0.248
7	H	0.167
8	H	0.220
9	H	0.167
10	H	0.220

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	0.166	0.166
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.678	0.731	0.000
y	0.731	-22.697	0.000
z	0.000	0.000	-22.194

Traceless
	x	y	z
x	-6.233	0.731	0.000
y	0.731	2.739	0.000
z	0.000	0.000	3.493

Polar
3z²-r²	6.986
x²-y²	-5.981
xy	0.731
xz	0.000
yz	0.000

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

	x	y	z
x	3.056	-0.196	0.000
y	-0.196	9.267	0.000
z	0.000	0.000	6.816

<r²> (average value of r²) Å²

<r²>	73.830
(<r²>)^1/2	8.592

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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