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/3-21G

	hartrees
Energy at 0K	-155.052183
Energy at 298.15K	-155.057520
Nuclear repulsion energy	102.860809

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3159	3141	0.00
2	A_g	3078	3061	0.00
3	A_g	3057	3041	0.00
4	A_g	1640	1631	0.00
5	A_g	1489	1481	0.00
6	A_g	1319	1312	0.00
7	A_g	1217	1211	0.00
8	A_g	879	874	0.00
9	A_g	523	520	0.00
10	A_u	1033	1027	35.16
11	A_u	904	899	95.91
12	A_u	520	517	11.65
13	A_u	174	173	0.42
14	B_g	972	967	0.00
15	B_g	907	902	0.00
16	B_g	759	755	0.00
17	B_u	3159	3142	34.13
18	B_u	3077	3060	10.17
19	B_u	3072	3055	23.13
20	B_u	1613	1604	11.66
21	B_u	1429	1421	2.26
22	B_u	1334	1327	1.95
23	B_u	1021	1016	3.47
24	B_u	302	301	1.75

Unscaled Zero Point Vibrational Energy (zpe) 18318.2 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 18217.5 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 BLYP/3-21G

A	B	C
1.39290	0.14508	0.13139

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.734
C2	0.000	-0.734
C3	1.117	1.493
C4	-1.117	-1.493
H5	-0.984	1.216
H6	0.984	-1.216
H7	1.073	2.584
H8	2.114	1.043
H9	-1.073	-2.584
H10	-2.114	-1.043

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4672	1.3510	2.4914	1.0963	2.1843	2.1388	2.1361	3.4866	2.7611
C2	1.4672		2.4914	1.3510	2.1843	1.0963	3.4866	2.7611	2.1388	2.1361
C3	1.3510	2.4914		3.7299	2.1194	2.7131	1.0914	1.0936	4.6282	4.1074
C4	2.4914	1.3510	3.7299		2.7131	2.1194	4.6282	4.1074	1.0914	1.0936
H5	1.0963	2.1843	2.1194	2.7131		3.1295	2.4701	3.1027	3.8014	2.5260
H6	2.1843	1.0963	2.7131	2.1194	3.1295		3.8014	2.5260	2.4701	3.1027
H7	2.1388	3.4866	1.0914	4.6282	2.4701	3.8014		1.8595	5.5955	4.8278
H8	2.1361	2.7611	1.0936	4.1074	3.1027	2.5260	1.8595		4.8278	4.7139
H9	3.4866	2.1388	4.6282	1.0914	3.8014	2.4701	5.5955	4.8278		1.8595
H10	2.7611	2.1361	4.1074	1.0936	2.5260	3.1027	4.8278	4.7139	1.8595

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	124.226	C1	C2	H6	116.132
C1	C3	H7	121.903	C1	C3	H8	121.454
C2	C1	C3	124.226	C2	C1	H5	116.132
C2	C4	H9	121.903	C2	C4	H10	121.454
C3	C1	H5	119.642	C4	C2	H6	119.642
H7	C3	H8	116.643	H9	C4	H10	116.643

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.161
2	C	-0.161
3	C	-0.347
4	C	-0.347
5	H	0.165
6	H	0.165
7	H	0.173
8	H	0.169
9	H	0.173
10	H	0.169

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	-22.674	0.015	0.000
y	0.015	-22.739	0.000
z	0.000	0.000	-28.522

Traceless
	x	y	z
x	2.957	0.015	0.000
y	0.015	2.858	0.000
z	0.000	0.000	-5.815

Polar
3z²-r²	-11.631
x²-y²	0.066
xy	0.015
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>	95.249
(<r²>)^1/2	9.760

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-155.046737
Energy at 298.15K	-155.051981
HF Energy	-155.046737
Nuclear repulsion energy	103.939878

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3142	9.86
2	A	3082	3065	0.20
3	A	3071	3054	28.88
4	A	1608	1599	2.75
5	A	1469	1461	6.44
6	A	1356	1349	0.05
7	A	1070	1064	0.05
8	A	997	992	0.91
9	A	909	904	3.65
10	A	855	850	0.54
11	A	735	731	2.65
12	A	278	276	0.01
13	A	133	132	0.09
14	B	3157	3139	23.83
15	B	3078	3061	4.60
16	B	3056	3039	10.87
17	B	1652	1643	1.21
18	B	1461	1453	2.06
19	B	1320	1312	0.09
20	B	1117	1110	7.97
21	B	1005	1000	31.70
22	B	911	906	85.50
23	B	609	606	4.53
24	B	473	470	13.28

Unscaled Zero Point Vibrational Energy (zpe) 18280.2 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 18179.7 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/3-21G

A	B	C
0.70351	0.18535	0.14907

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.084	0.736	0.562
C2	-0.084	-0.736	0.562
C3	-0.084	1.549	-0.501
C4	0.084	-1.549	-0.501
H5	0.353	1.178	1.529
H6	-0.353	-1.178	1.529
H7	0.078	2.626	-0.427
H8	-0.404	1.166	-1.473
H9	-0.078	-2.626	-0.427
H10	0.404	-1.166	-1.473

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4810	1.3491	2.5199	1.0962	2.1878	2.1340	2.1369	3.5084	2.8037
C2	1.4810		2.5199	1.3491	2.1878	1.0962	3.5084	2.8037	2.1340	2.1369
C3	1.3491	2.5199		3.1027	2.1090	3.4097	1.0919	1.0928	4.1759	2.9250
C4	2.5199	1.3491	3.1027		3.4097	2.1090	4.1759	2.9250	1.0919	1.0928
H5	1.0962	2.1878	2.1090	3.4097		2.4590	2.4496	3.0958	4.2992	3.8086
H6	2.1878	1.0962	3.4097	2.1090	2.4590		4.2992	3.8086	2.4496	3.0958
H7	2.1340	3.5084	1.0919	4.1759	2.4496	4.2992		1.8596	5.2548	3.9472
H8	2.1369	2.8037	1.0928	2.9250	3.0958	3.8086	1.8596		3.9472	2.4682
H9	3.5084	2.1340	4.1759	1.0919	4.2992	2.4496	5.2548	3.9472		1.8596
H10	2.8037	2.1369	2.9250	1.0928	3.8086	3.0958	3.9472	2.4682	1.8596

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	125.780	C1	C2	H6	115.377
C1	C3	H7	121.554	C1	C3	H8	121.755
C2	C1	C3	125.780	C2	C1	H5	115.377
C2	C4	H9	121.554	C2	C4	H10	121.755
C3	C1	H5	118.833	C4	C2	H6	118.833
H7	C3	H8	116.685	H9	C4	H10	116.685

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.171
2	C	-0.171
3	C	-0.341
4	C	-0.341
5	H	0.169
6	H	0.169
7	H	0.172
8	H	0.172
9	H	0.172
10	H	0.172

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	0.077	0.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.069	0.602	0.000
y	0.602	-22.861	0.000
z	0.000	0.000	-22.823

Traceless
	x	y	z
x	-5.227	0.602	0.000
y	0.602	2.585	0.000
z	0.000	0.000	2.643

Polar
3z²-r²	5.286
x²-y²	-5.208
xy	0.602
xz	0.000
yz	0.000

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

	x	y	z
x	2.072	0.075	0.000
y	0.075	8.849	0.000
z	0.000	0.000	6.380

<r²> (average value of r²) Å²

<r²>	86.872
(<r²>)^1/2	9.321

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

using model chemistry: BLYP/3-21G

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/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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