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-121G

	hartrees
Energy at 0K	-26.133676
Energy at 298.15K	-26.139103
Nuclear repulsion energy	55.577706

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3209	3127	0.00
2	A_g	3112	3033	0.00
3	A_g	3098	3019	0.00
4	A_g	1678	1636	0.00
5	A_g	1484	1446	0.00
6	A_g	1313	1280	0.00
7	A_g	1232	1200	0.00
8	A_g	895	872	0.00
9	A_g	514	501	0.00
10	A_u	1059	1032	38.21
11	A_u	962	937	126.49
12	A_u	544	530	13.67
13	A_u	181	177	0.38
14	B_g	1012	986	0.00
15	B_g	959	934	0.00
16	B_g	786	766	0.00
17	B_u	3210	3128	63.84
18	B_u	3117	3038	22.87
19	B_u	3103	3024	32.60
20	B_u	1622	1581	24.31
21	B_u	1420	1384	2.98
22	B_u	1324	1291	2.22
23	B_u	1011	985	4.37
24	B_u	299	291	2.30

Unscaled Zero Point Vibrational Energy (zpe) 18571.5 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 18098.0 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-121G

A	B	C
1.38559	0.14351	0.13004

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.738
C2	0.000	-0.738
C3	1.126	1.500
C4	-1.126	-1.500
H5	-0.979	1.223
H6	0.979	-1.223
H7	1.080	2.587
H8	2.120	1.051
H9	-1.080	-2.587
H10	-2.120	-1.051

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4761	1.3602	2.5059	1.0929	2.1922	2.1415	2.1426	3.4962	2.7736
C2	1.4761		2.5059	1.3602	2.1922	1.0929	3.4962	2.7736	2.1415	2.1426
C3	1.3602	2.5059		3.7524	2.1239	2.7277	1.0877	1.0903	4.6451	4.1286
C4	2.5059	1.3602	3.7524		2.7277	2.1239	4.6451	4.1286	1.0877	1.0903
H5	1.0929	2.1922	2.1239	2.7277		3.1340	2.4700	3.1037	3.8118	2.5440
H6	2.1922	1.0929	2.7277	2.1239	3.1340		3.8118	2.5440	2.4700	3.1037
H7	2.1415	3.4962	1.0877	4.6451	2.4700	3.8118		1.8551	5.6072	4.8449
H8	2.1426	2.7736	1.0903	4.1286	3.1037	2.5440	1.8551		4.8449	4.7316
H9	3.4962	2.1415	4.6451	1.0877	3.8118	2.4700	5.6072	4.8449		1.8551
H10	2.7736	2.1426	4.1286	1.0903	2.5440	3.1037	4.8449	4.7316	1.8551

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	124.088	C1	C2	H6	116.362
C1	C3	H7	121.647	C1	C3	H8	121.550
C2	C1	C3	124.088	C2	C1	H5	116.362
C2	C4	H9	121.647	C2	C4	H10	121.550
C3	C1	H5	119.549	C4	C2	H6	119.549
H7	C3	H8	116.803	H9	C4	H10	116.803

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.074
2	C	0.074
3	C	-0.463
4	C	-0.463
5	H	0.130
6	H	0.130
7	H	0.123
8	H	0.136
9	H	0.123
10	H	0.136

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	-23.023	-0.200	0.000
y	-0.200	-23.228	0.000
z	0.000	0.000	-29.249

Traceless
	x	y	z
x	3.215	-0.200	0.000
y	-0.200	2.908	0.000
z	0.000	0.000	-6.123

Polar
3z²-r²	-12.245
x²-y²	0.205
xy	-0.200
xz	0.000
yz	0.000

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

	x	y	z
x	9.287	3.457	0.000
y	3.457	9.763	0.000
z	0.000	0.000	3.336

<r²> (average value of r²) Å²

<r²>	80.063
(<r²>)^1/2	8.948

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-26.127717
Energy at 298.15K	-26.133025
HF Energy	-26.127717
Nuclear repulsion energy	56.105900

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3130	18.47
2	A	3126	3046	15.24
3	A	3105	3026	33.46
4	A	1646	1604	2.55
5	A	1472	1434	10.21
6	A	1345	1311	0.02
7	A	1068	1041	0.11
8	A	1026	999	1.20
9	A	952	927	5.67
10	A	877	855	0.43
11	A	755	736	2.16
12	A	277	270	0.01
13	A	126	123	0.19
14	B	3208	3126	40.53
15	B	3110	3031	18.25
16	B	3098	3019	7.10
17	B	1659	1616	4.49
18	B	1446	1409	2.96
19	B	1309	1276	0.08
20	B	1108	1080	10.26
21	B	1031	1005	36.48
22	B	956	932	114.91
23	B	606	591	8.26
24	B	488	475	16.68

Unscaled Zero Point Vibrational Energy (zpe) 18502.0 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 18030.2 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-121G

A	B	C
0.69878	0.18293	0.14707

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.081	0.740	0.566
C2	-0.081	-0.740	0.566
C3	-0.081	1.562	-0.505
C4	0.081	-1.562	-0.505
H5	0.334	1.185	1.531
H6	-0.334	-1.185	1.531
H7	0.073	2.635	-0.418
H8	-0.385	1.185	-1.481
H9	-0.073	-2.635	-0.418
H10	0.385	-1.185	-1.481

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4881	1.3596	2.5382	1.0925	2.1926	2.1360	2.1458	3.5188	2.8259
C2	1.4881		2.5382	1.3596	2.1926	1.0925	3.5188	2.8259	2.1360	2.1458
C3	1.3596	2.5382		3.1272	2.1115	3.4282	1.0881	1.0893	4.1976	2.9516
C4	2.5382	1.3596	3.1272		3.4282	2.1115	4.1976	2.9516	1.0881	1.0893
H5	1.0925	2.1926	2.1115	3.4282		2.4626	2.4436	3.0963	4.3082	3.8326
H6	2.1926	1.0925	3.4282	2.1115	2.4626		4.3082	3.8326	2.4436	3.0963
H7	2.1360	3.5188	1.0881	4.1976	2.4436	4.3082		1.8552	5.2723	3.9772
H8	2.1458	2.8259	1.0893	2.9516	3.0963	3.8326	1.8552		3.9772	2.4918
H9	3.5188	2.1360	4.1976	1.0881	4.3082	2.4436	5.2723	3.9772		1.8552
H10	2.8259	2.1458	2.9516	1.0893	3.8326	3.0963	3.9772	2.4918	1.8552

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	126.017	C1	C2	H6	115.497
C1	C3	H7	121.134	C1	C3	H8	121.991
C2	C1	C3	126.017	C2	C1	H5	115.497
C2	C4	H9	121.134	C2	C4	H10	121.991
C3	C1	H5	118.476	C4	C2	H6	118.476
H7	C3	H8	116.867	H9	C4	H10	116.867

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.002
2	C	-0.002
3	C	-0.379
4	C	-0.379
5	H	0.123
6	H	0.123
7	H	0.121
8	H	0.137
9	H	0.121
10	H	0.137

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	0.141	0.141
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.792	0.632	0.000
y	0.632	-23.293	0.000
z	0.000	0.000	-23.006

Traceless
	x	y	z
x	-5.643	0.632	0.000
y	0.632	2.606	0.000
z	0.000	0.000	3.037

Polar
3z²-r²	6.074
x²-y²	-5.499
xy	0.632
xz	0.000
yz	0.000

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

	x	y	z
x	3.559	-0.049	0.000
y	-0.049	9.835	0.000
z	0.000	0.000	7.406

<r²> (average value of r²) Å²

<r²>	73.682
(<r²>)^1/2	8.584

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

using model chemistry: B3LYP/CEP-121G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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

using model chemistry: B3LYP/CEP-121G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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