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	-26.171975
Energy at 298.15K	-26.177314
Nuclear repulsion energy	55.821855

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	3213	3114	0.00
2	A_g	3125	3030	0.00
3	A_g	3114	3019	0.00
4	A_g	1682	1631	0.00
5	A_g	1471	1426	0.00
6	A_g	1301	1261	0.00
7	A_g	1215	1178	0.00
8	A_g	889	862	0.00
9	A_g	509	493	0.00
10	A_u	1048	1016	38.94
11	A_u	920	892	104.28
12	A_u	535	518	12.27
13	A_u	178	172	0.41
14	B_g	988	958	0.00
15	B_g	922	894	0.00
16	B_g	774	750	0.00
17	B_u	3213	3115	47.54
18	B_u	3128	3032	23.31
19	B_u	3121	3026	29.46
20	B_u	1632	1582	21.39
21	B_u	1407	1364	2.27
22	B_u	1305	1265	2.04
23	B_u	994	964	2.58
24	B_u	296	287	2.86

Unscaled Zero Point Vibrational Energy (zpe) 18488.4 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 17922.7 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/CEP-121G*

A	B	C
1.39180	0.14531	0.13157

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	0.735
C2	0.000	-0.735
C3	1.118	1.491
C4	-1.118	-1.491
H5	-0.979	1.222
H6	0.979	-1.222
H7	1.072	2.578
H8	2.111	1.040
H9	-1.072	-2.578
H10	-2.111	-1.040

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4696	1.3498	2.4907	1.0932	2.1879	2.1324	2.1329	3.4821	2.7578
C2	1.4696		2.4907	1.3498	2.1879	1.0932	3.4821	2.7578	2.1324	2.1329
C3	1.3498	2.4907		3.7271	2.1138	2.7166	1.0883	1.0906	4.6210	4.1026
C4	2.4907	1.3498	3.7271		2.7166	2.1138	4.6210	4.1026	1.0883	1.0906
H5	1.0932	2.1879	2.1138	2.7166		3.1312	2.4583	3.0949	3.8015	2.5296
H6	2.1879	1.0932	2.7166	2.1138	3.1312		3.8015	2.5296	2.4583	3.0949
H7	2.1324	3.4821	1.0883	4.6210	2.4583	3.8015		1.8565	5.5843	4.8188
H8	2.1329	2.7578	1.0906	4.1026	3.0949	2.5296	1.8565		4.8188	4.7064
H9	3.4821	2.1324	4.6210	1.0883	3.8015	2.4583	5.5843	4.8188		1.8565
H10	2.7578	2.1329	4.1026	1.0906	2.5296	3.0949	4.8188	4.7064	1.8565

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	124.066	C1	C2	H6	116.474
C1	C3	H7	121.632	C1	C3	H8	121.500
C2	C1	C3	124.066	C2	C1	H5	116.474
C2	C4	H9	121.632	C2	C4	H10	121.500
C3	C1	H5	119.459	C4	C2	H6	119.459
H7	C3	H8	116.868	H9	C4	H10	116.868

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	0.039
2	C	0.039
3	C	-0.535
4	C	-0.535
5	H	0.166
6	H	0.166
7	H	0.162
8	H	0.169
9	H	0.162
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	-22.790	-0.169	0.000
y	-0.169	-23.002	0.000
z	0.000	0.000	-29.135

Traceless
	x	y	z
x	3.278	-0.169	0.000
y	-0.169	2.960	0.000
z	0.000	0.000	-6.238

Polar
3z²-r²	-12.476
x²-y²	0.212
xy	-0.169
xz	0.000
yz	0.000

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

	x	y	z
x	9.249	3.365	0.000
y	3.365	9.859	0.000
z	0.000	0.000	3.543

<r²> (average value of r²) Å²

<r²>	79.271
(<r²>)^1/2	8.903

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-26.165967
Energy at 298.15K	-26.171225
HF Energy	-26.165967
Nuclear repulsion energy	56.349488

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	3215	3117	12.45
2	A	3132	3036	5.30
3	A	3121	3026	39.38
4	A	1649	1598	2.56
5	A	1459	1414	7.81
6	A	1329	1288	0.02
7	A	1055	1023	0.07
8	A	1005	974	2.53
9	A	917	888	6.50
10	A	872	845	0.53
11	A	744	721	3.54
12	A	272	264	0.00
13	A	150	145	0.16
14	B	3212	3114	31.26
15	B	3124	3028	12.67
16	B	3112	3016	11.36
17	B	1671	1620	4.84
18	B	1431	1387	0.92
19	B	1293	1253	0.13
20	B	1095	1061	6.52
21	B	1021	990	38.22
22	B	920	892	91.32
23	B	606	588	8.68
24	B	468	453	15.70

Unscaled Zero Point Vibrational Energy (zpe) 18434.8 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 17870.7 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/CEP-121G*

A	B	C
0.70970	0.18399	0.14920

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	0.098	0.735	0.557
C2	-0.098	-0.735	0.557
C3	-0.098	1.554	-0.496
C4	0.098	-1.554	-0.496
H5	0.404	1.174	1.510
H6	-0.404	-1.174	1.510
H7	0.086	2.624	-0.419
H8	-0.459	1.181	-1.454
H9	-0.086	-2.624	-0.419
H10	0.459	-1.181	-1.454

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4828	1.3484	2.5197	1.0931	2.1920	2.1267	2.1338	3.5031	2.8010
C2	1.4828		2.5197	1.3484	2.1920	1.0931	3.5031	2.8010	2.1267	2.1338
C3	1.3484	2.5197		3.1142	2.1024	3.4004	1.0887	1.0896	4.1792	2.9508
C4	2.5197	1.3484	3.1142		3.4004	2.1024	4.1792	2.9508	1.0887	1.0896
H5	1.0931	2.1920	2.1024	3.4004		2.4838	2.4340	3.0870	4.2885	3.7863
H6	2.1920	1.0931	3.4004	2.1024	2.4838		4.2885	3.7863	2.4340	3.0870
H7	2.1267	3.5031	1.0887	4.1792	2.4340	4.2885		1.8578	5.2516	3.9612
H8	2.1338	2.8010	1.0896	2.9508	3.0870	3.7863	1.8578		3.9612	2.5338
H9	3.5031	2.1267	4.1792	1.0887	4.2885	2.4340	5.2516	3.9612		1.8578
H10	2.8010	2.1338	2.9508	1.0896	3.7863	3.0870	3.9612	2.5338	1.8578

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	125.669	C1	C2	H6	115.810
C1	C3	H7	121.165	C1	C3	H8	121.779
C2	C1	C3	125.669	C2	C1	H5	115.810
C2	C4	H9	121.165	C2	C4	H10	121.779
C3	C1	H5	118.504	C4	C2	H6	118.504
H7	C3	H8	117.050	H9	C4	H10	117.050

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.034
2	C	-0.034
3	C	-0.460
4	C	-0.460
5	H	0.164
6	H	0.164
7	H	0.158
8	H	0.171
9	H	0.158
10	H	0.171

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	0.130	0.130
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.484	0.748	0.000
y	0.748	-23.153	0.000
z	0.000	0.000	-22.954

Traceless
	x	y	z
x	-5.431	0.748	0.000
y	0.748	2.566	0.000
z	0.000	0.000	2.865

Polar
3z²-r²	5.729
x²-y²	-5.331
xy	0.748
xz	0.000
yz	0.000

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

	x	y	z
x	3.857	-0.057	0.000
y	-0.057	9.865	0.000
z	0.000	0.000	7.389

<r²> (average value of r²) Å²

<r²>	72.999
(<r²>)^1/2	8.544

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)

	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-121G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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