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 B3PW91/3-21G

	hartrees
Energy at 0K	-155.078407
Energy at 298.15K	-155.083839
Nuclear repulsion energy	103.630223

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3251	3125	0.00
2	A_g	3165	3042	0.00
3	A_g	3152	3030	0.00
4	A_g	1714	1648	0.00
5	A_g	1519	1460	0.00
6	A_g	1351	1299	0.00
7	A_g	1254	1206	0.00
8	A_g	908	873	0.00
9	A_g	538	517	0.00
10	A_u	1068	1027	42.14
11	A_u	960	923	125.91
12	A_u	535	514	15.94
13	A_u	172	165	0.49
14	B_g	1017	978	0.00
15	B_g	959	922	0.00
16	B_g	789	758	0.00
17	B_u	3251	3125	24.19
18	B_u	3168	3045	8.99
19	B_u	3161	3039	15.01
20	B_u	1671	1606	13.37
21	B_u	1463	1406	5.49
22	B_u	1365	1312	1.82
23	B_u	1045	1005	5.51
24	B_u	308	296	1.85

Unscaled Zero Point Vibrational Energy (zpe) 18892.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 18159.2 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 B3PW91/3-21G

A	B	C
1.40483	0.14760	0.13356

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.730
C2	0.000	-0.730
C3	1.111	1.478
C4	-1.111	-1.478
H5	-0.977	1.212
H6	0.977	-1.212
H7	1.070	2.562
H8	2.100	1.025
H9	-1.070	-2.562
H10	-2.100	-1.025

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4590	1.3392	2.4709	1.0897	2.1732	2.1221	2.1202	3.4612	2.7361
C2	1.4590		2.4709	1.3392	2.1732	1.0897	3.4612	2.7361	2.1221	2.1202
C3	1.3392	2.4709		3.6972	2.1050	2.6925	1.0852	1.0874	4.5908	4.0705
C4	2.4709	1.3392	3.6972		2.6925	2.1050	4.5908	4.0705	1.0852	1.0874
H5	1.0897	2.1732	2.1050	2.6925		3.1131	2.4526	3.0825	3.7748	2.5022
H6	2.1732	1.0897	2.6925	2.1050	3.1131		3.7748	2.5022	2.4526	3.0825
H7	2.1221	3.4612	1.0852	4.5908	2.4526	3.7748		1.8501	5.5531	4.7867
H8	2.1202	2.7361	1.0874	4.0705	3.0825	2.5022	1.8501		4.7867	4.6727
H9	3.4612	2.1221	4.5908	1.0852	3.7748	2.4526	5.5531	4.7867		1.8501
H10	2.7361	2.1202	4.0705	1.0874	2.5022	3.0825	4.7867	4.6727	1.8501

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	123.961	C1	C2	H6	116.252
C1	C3	H7	121.804	C1	C3	H8	121.438
C2	C1	C3	123.961	C2	C1	H5	116.252
C2	C4	H9	121.804	C2	C4	H10	121.438
C3	C1	H5	119.787	C4	C2	H6	119.787
H7	C3	H8	116.759	H9	C4	H10	116.759

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.218
2	C	-0.218
3	C	-0.418
4	C	-0.418
5	H	0.214
6	H	0.214
7	H	0.213
8	H	0.208
9	H	0.213
10	H	0.208

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	-22.162	0.039	0.000
y	0.039	-22.311	0.000
z	0.000	0.000	-28.782

Traceless
	x	y	z
x	3.385	0.039	0.000
y	0.039	3.161	0.000
z	0.000	0.000	-6.546

Polar
3z²-r²	-13.092
x²-y²	0.150
xy	0.039
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>	93.827
(<r²>)^1/2	9.686

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-155.073445
Energy at 298.15K	-155.078836
HF Energy	-155.073445
Nuclear repulsion energy	104.838831

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	3125	5.90
2	A	3171	3048	2.00
3	A	3160	3037	17.85
4	A	1682	1617	2.05
5	A	1505	1447	11.22
6	A	1382	1329	0.00
7	A	1101	1058	0.08
8	A	1031	991	1.18
9	A	967	929	7.46
10	A	890	856	0.82
11	A	767	737	4.76
12	A	282	271	0.03
13	A	162	155	0.08
14	B	3249	3123	18.02
15	B	3165	3042	5.20
16	B	3150	3028	7.64
17	B	1711	1645	1.56
18	B	1486	1429	3.18
19	B	1349	1296	0.08
20	B	1143	1099	9.41
21	B	1044	1003	33.24
22	B	969	931	112.59
23	B	637	612	6.94
24	B	480	461	16.54

Unscaled Zero Point Vibrational Energy (zpe) 18866.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 18134.2 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 B3PW91/3-21G

A	B	C
0.71073	0.18907	0.15290

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	0.729	0.557
C2	-0.102	-0.729	0.557
C3	-0.102	1.529	-0.494
C4	0.102	-1.529	-0.494
H5	0.426	1.163	1.502
H6	-0.426	-1.163	1.502
H7	0.086	2.597	-0.441
H8	-0.479	1.143	-1.437
H9	-0.086	-2.597	-0.441
H10	0.479	-1.143	-1.437

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4712	1.3372	2.4905	1.0897	2.1798	2.1184	2.1184	3.4772	2.7611
C2	1.4712		2.4905	1.3372	2.1798	1.0897	3.4772	2.7611	2.1184	2.1184
C3	1.3372	2.4905		3.0651	2.0973	3.3677	1.0858	1.0867	4.1268	2.8928
C4	2.4905	1.3372	3.0651		3.3677	2.0973	4.1268	2.8928	1.0858	1.0867
H5	1.0897	2.1798	2.0973	3.3677		2.4778	2.4384	3.0759	4.2637	3.7370
H6	2.1798	1.0897	3.3677	2.0973	2.4778		4.2637	3.7370	2.4384	3.0759
H7	2.1184	3.4772	1.0858	4.1268	2.4384	4.2637		1.8514	5.1973	3.8909
H8	2.1184	2.7611	1.0867	2.8928	3.0759	3.7370	1.8514		3.8909	2.4791
H9	3.4772	2.1184	4.1268	1.0858	4.2637	2.4384	5.1973	3.8909		1.8514
H10	2.7611	2.1184	2.8928	1.0867	3.7370	3.0759	3.8909	2.4791	1.8514

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	124.881	C1	C2	H6	115.878
C1	C3	H7	121.581	C1	C3	H8	121.505
C2	C1	C3	124.881	C2	C1	H5	115.878
C2	C4	H9	121.581	C2	C4	H10	121.505
C3	C1	H5	119.230	C4	C2	H6	119.230
H7	C3	H8	116.906	H9	C4	H10	116.906

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.229
2	C	-0.229
3	C	-0.411
4	C	-0.411
5	H	0.217
6	H	0.217
7	H	0.211
8	H	0.211
9	H	0.211
10	H	0.211

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	0.070	0.070
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.066	0.785	0.000
y	0.785	-22.517	0.000
z	0.000	0.000	-22.538

Traceless
	x	y	z
x	-5.538	0.785	0.000
y	0.785	2.785	0.000
z	0.000	0.000	2.754

Polar
3z²-r²	5.507
x²-y²	-5.549
xy	0.785
xz	0.000
yz	0.000

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

	x	y	z
x	2.193	0.057	0.000
y	0.057	8.397	0.000
z	0.000	0.000	6.233

<r²> (average value of r²) Å²

<r²>	85.241
(<r²>)^1/2	9.233

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

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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