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/3-21G

	hartrees
Energy at 0K	-155.140508
Energy at 298.15K	-155.145947
Nuclear repulsion energy	103.591101

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	3127	0.00
2	A_g	3159	3048	0.00
3	A_g	3143	3033	0.00
4	A_g	1709	1649	0.00
5	A_g	1527	1473	0.00
6	A_g	1356	1308	0.00
7	A_g	1252	1208	0.00
8	A_g	904	872	0.00
9	A_g	538	520	0.00
10	A_u	1069	1032	35.61
11	A_u	958	925	110.79
12	A_u	537	518	13.59
13	A_u	173	167	0.38
14	B_g	1017	981	0.00
15	B_g	959	925	0.00
16	B_g	788	760	0.00
17	B_u	3242	3128	28.34
18	B_u	3159	3048	6.70
19	B_u	3156	3045	20.09
20	B_u	1671	1612	12.62
21	B_u	1469	1418	3.72
22	B_u	1370	1322	1.89
23	B_u	1050	1013	4.24
24	B_u	310	300	1.91

Unscaled Zero Point Vibrational Energy (zpe) 18878.4 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 18215.7 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 B3LYP/3-21G

A	B	C
1.40816	0.14725	0.13331

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.731
C2	0.000	-0.731
C3	1.109	1.481
C4	-1.109	-1.481
H5	-0.977	1.210
H6	0.977	-1.210
H7	1.067	2.565
H8	2.098	1.032
H9	-1.067	-2.565
H10	-2.098	-1.032

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4616	1.3391	2.4746	1.0887	2.1734	2.1220	2.1197	3.4641	2.7406
C2	1.4616		2.4746	1.3391	2.1734	1.0887	3.4641	2.7406	2.1220	2.1197
C3	1.3391	2.4746		3.7010	2.1038	2.6951	1.0842	1.0864	4.5944	4.0749
C4	2.4746	1.3391	3.7010		2.6951	2.1038	4.5944	4.0749	1.0842	1.0864
H5	1.0887	2.1734	2.1038	2.6951		3.1115	2.4525	3.0806	3.7763	2.5073
H6	2.1734	1.0887	2.6951	2.1038	3.1115		3.7763	2.5073	2.4525	3.0806
H7	2.1220	3.4641	1.0842	4.5944	2.4525	3.7763		1.8470	5.5560	4.7916
H8	2.1197	2.7406	1.0864	4.0749	3.0806	2.5073	1.8470		4.7916	4.6767
H9	3.4641	2.1220	4.5944	1.0842	3.7763	2.4525	5.5560	4.7916		1.8470
H10	2.7406	2.1197	4.0749	1.0864	2.5073	3.0806	4.7916	4.6767	1.8470

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	124.096	C1	C2	H6	116.140
C1	C3	H7	121.894	C1	C3	H8	121.486
C2	C1	C3	124.096	C2	C1	H5	116.140
C2	C4	H9	121.894	C2	C4	H10	121.486
C3	C1	H5	119.764	C4	C2	H6	119.764
H7	C3	H8	116.620	H9	C4	H10	116.620

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.187	-0.084
2	C	-0.187	-0.092
3	C	-0.373	-0.428
4	C	-0.373	-0.430
5	H	0.186	0.153
6	H	0.186	0.154
7	H	0.189	0.178
8	H	0.185	0.183
9	H	0.189	0.180
10	H	0.185	0.184

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	-0.001	0.009	0.000	0.009

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.498	0.022	0.000
y	0.022	-22.631	0.000
z	0.000	0.000	-28.618

Traceless
	x	y	z
x	3.126	0.022	0.000
y	0.022	2.927	0.000
z	0.000	0.000	-6.053

Polar
3z²-r²	-12.107
x²-y²	0.133
xy	0.022
xz	0.000
yz	0.000

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

	x	y	z
x	7.939	2.877	0.000
y	2.877	8.474	0.000
z	0.000	0.000	1.688

<r²> (average value of r²) Å²

<r²>	94.066
(<r²>)^1/2	9.699

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-155.135459
Energy at 298.15K	-155.140839
HF Energy	-155.135459
Nuclear repulsion energy	104.746176

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3128	7.34
2	A	3165	3054	0.65
3	A	3154	3044	22.24
4	A	1675	1617	2.24
5	A	1511	1458	8.86
6	A	1389	1340	0.00
7	A	1102	1063	0.07
8	A	1034	998	1.00
9	A	964	930	5.70
10	A	883	852	0.55
11	A	765	738	3.83
12	A	285	275	0.02
13	A	151	146	0.08
14	B	3239	3126	20.74
15	B	3159	3048	4.74
16	B	3142	3032	9.23
17	B	1711	1651	1.41
18	B	1497	1444	2.56
19	B	1354	1307	0.13
20	B	1147	1107	8.46
21	B	1045	1008	29.42
22	B	966	932	99.28
23	B	635	612	5.76
24	B	484	467	14.65

Unscaled Zero Point Vibrational Energy (zpe) 18848.9 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 18187.4 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/3-21G

A	B	C
0.71284	0.18823	0.15201

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.095	0.731	0.557
C2	-0.095	-0.731	0.557
C3	-0.095	1.534	-0.495
C4	0.095	-1.534	-0.495
H5	0.400	1.166	1.507
H6	-0.400	-1.166	1.507
H7	0.083	2.602	-0.434
H8	-0.450	1.152	-1.447
H9	-0.083	-2.602	-0.434
H10	0.450	-1.152	-1.447

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4742	1.3373	2.4974	1.0886	2.1786	2.1179	2.1191	3.4822	2.7723
C2	1.4742		2.4974	1.3373	2.1786	1.0886	3.4822	2.7723	2.1179	2.1191
C3	1.3373	2.4974		3.0744	2.0951	3.3753	1.0847	1.0856	4.1372	2.9015
C4	2.4974	1.3373	3.0744		3.3753	2.0951	4.1372	2.9015	1.0847	1.0856
H5	1.0886	2.1786	2.0951	3.3753		2.4653	2.4359	3.0741	4.2666	3.7552
H6	2.1786	1.0886	3.3753	2.0951	2.4653		4.2666	3.7552	2.4359	3.0741
H7	2.1179	3.4822	1.0847	4.1372	2.4359	4.2666		1.8478	5.2076	3.9057
H8	2.1191	2.7723	1.0856	2.9015	3.0741	3.7552	1.8478		3.9057	2.4733
H9	3.4822	2.1179	4.1372	1.0847	4.2666	2.4359	5.2076	3.9057		1.8478
H10	2.7723	2.1191	2.9015	1.0856	3.7552	3.0741	3.9057	2.4733	1.8478

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	125.256	C1	C2	H6	115.631
C1	C3	H7	121.618	C1	C3	H8	121.652
C2	C1	C3	125.256	C2	C1	H5	115.631
C2	C4	H9	121.618	C2	C4	H10	121.652
C3	C1	H5	119.105	C4	C2	H6	119.105
H7	C3	H8	116.723	H9	C4	H10	116.723

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.197
2	C	-0.197
3	C	-0.367
4	C	-0.367
5	H	0.189
6	H	0.189
7	H	0.188
8	H	0.187
9	H	0.188
10	H	0.187

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	-28.024	0.694	0.000
y	0.694	-22.800	0.000
z	0.000	0.000	-22.762

Traceless
	x	y	z
x	-5.243	0.694	0.000
y	0.694	2.594	0.000
z	0.000	0.000	2.650

Polar
3z²-r²	5.300
x²-y²	-5.225
xy	0.694
xz	0.000
yz	0.000

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

	x	y	z
x	2.124	0.055	0.000
y	0.055	8.442	0.000
z	0.000	0.000	6.251

<r²> (average value of r²) Å²

<r²>	85.622
(<r²>)^1/2	9.253

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

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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