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 B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-155.992140
Energy at 298.15K	-155.997497
Nuclear repulsion energy	103.548029

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3246	3110	0.00
2	A_g	3165	3032	0.00
3	A_g	3146	3014	0.00
4	A_g	1730	1657	0.00
5	A_g	1496	1434	0.00
6	A_g	1330	1274	0.00
7	A_g	1240	1188	0.00
8	A_g	907	869	0.00
9	A_g	516	494	0.00
10	A_u	1065	1020	25.63
11	A_u	928	889	78.77
12	A_u	540	517	7.94
13	A_u	177	170	0.21
14	B_g	1004	962	0.00
15	B_g	932	893	0.00
16	B_g	782	749	0.00
17	B_u	3246	3110	33.04
18	B_u	3164	3031	8.65
19	B_u	3157	3024	31.81
20	B_u	1677	1607	12.50
21	B_u	1435	1375	2.68
22	B_u	1332	1276	2.08
23	B_u	1011	968	2.31
24	B_u	296	283	2.60

Unscaled Zero Point Vibrational Energy (zpe) 18760.1 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 17972.2 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 B3LYPultrafine/6-31G*

A	B	C
1.41122	0.14706	0.13318

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.326	0.652
C2	0.326	-0.652
C3	0.326	1.823
C4	-0.326	-1.823
H5	-1.417	0.645
H6	1.417	-0.645
H7	-0.201	2.772
H8	1.413	1.869
H9	0.201	-2.772
H10	-1.413	-1.869

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4576	1.3405	2.4747	1.0905	2.1724	2.1241	2.1228	3.4643	2.7452
C2	1.4576		2.4747	1.3405	2.1724	1.0905	3.4643	2.7452	2.1241	2.1228
C3	1.3405	2.4747		3.7037	2.1032	2.6984	1.0858	1.0879	4.5968	4.0811
C4	2.4747	1.3405	3.7037		2.6984	2.1032	4.5968	4.0811	1.0858	1.0879
H5	1.0905	2.1724	2.1032	2.6984		3.1133	2.4498	3.0829	3.7810	2.5144
H6	2.1724	1.0905	2.6984	2.1032	3.1133		3.7810	2.5144	2.4498	3.0829
H7	2.1241	3.4643	1.0858	4.5968	2.4498	3.7810		1.8495	5.5590	4.7970
H8	2.1228	2.7452	1.0879	4.0811	3.0829	2.5144	1.8495		4.7970	4.6862
H9	3.4643	2.1241	4.5968	1.0858	3.7810	2.4498	5.5590	4.7970		1.8495
H10	2.7452	2.1228	4.0811	1.0879	2.5144	3.0829	4.7970	4.6862	1.8495

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	124.305	C1	C2	H6	116.244
C1	C3	H7	121.849	C1	C3	H8	121.547
C2	C1	C3	124.305	C2	C1	H5	116.244
C2	C4	H9	121.849	C2	C4	H10	121.547
C3	C1	H5	119.451	C4	C2	H6	119.451
H7	C3	H8	116.605	H9	C4	H10	116.605

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.060
2	C	-0.060
3	C	-0.353
4	C	-0.353
5	H	0.127
6	H	0.127
7	H	0.145
8	H	0.141
9	H	0.145
10	H	0.141

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	-22.625	-0.016	0.000
y	-0.016	-22.840	0.000
z	0.000	0.000	-27.936

Traceless
	x	y	z
x	2.764	-0.016	0.000
y	-0.016	2.440	0.000
z	0.000	0.000	-5.204

Polar
3z²-r²	-10.408
x²-y²	0.216
xy	-0.016
xz	0.000
yz	0.000

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

	x	y	z
x	6.088	1.502	0.000
y	1.502	11.226	0.000
z	0.000	0.000	2.299

<r²> (average value of r²) Å²

<r²>	94.085
(<r²>)^1/2	9.700

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-155.986485
Energy at 298.15K	-155.991793
HF Energy	-155.986485
Nuclear repulsion energy	104.616703

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3111	8.70
2	A	3169	3036	0.16
3	A	3154	3021	35.89
4	A	1696	1625	1.67
5	A	1486	1424	6.53
6	A	1359	1301	0.12
7	A	1077	1031	0.02
8	A	1026	983	1.17
9	A	934	895	3.81
10	A	893	855	0.42
11	A	757	726	2.80
12	A	276	264	0.00
13	A	156	150	0.13
14	B	3245	3109	23.10
15	B	3165	3032	6.52
16	B	3141	3009	12.65
17	B	1720	1648	2.05
18	B	1458	1397	1.27
19	B	1324	1268	0.36
20	B	1115	1068	6.03
21	B	1037	994	25.20
22	B	935	896	69.86
23	B	614	588	5.19
24	B	479	459	10.41

Unscaled Zero Point Vibrational Energy (zpe) 18731.0 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 17944.3 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 B3LYPultrafine/6-31G*

A	B	C
0.71687	0.18699	0.15114

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.092	0.729	0.555
C2	-0.092	-0.729	0.555
C3	-0.092	1.542	-0.494
C4	0.092	-1.542	-0.494
H5	0.383	1.169	1.509
H6	-0.383	-1.169	1.509
H7	0.084	2.611	-0.420
H8	-0.434	1.168	-1.456
H9	-0.084	-2.611	-0.420
H10	0.434	-1.168	-1.456

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4699	1.3392	2.5015	1.0906	2.1767	2.1193	2.1237	3.4841	2.7852
C2	1.4699		2.5015	1.3392	2.1767	1.0906	3.4841	2.7852	2.1193	2.1237
C3	1.3392	2.5015		3.0891	2.0923	3.3829	1.0861	1.0872	4.1537	2.9229
C4	2.5015	1.3392	3.0891		3.3829	2.0923	4.1537	2.9229	1.0861	1.0872
H5	1.0906	2.1767	2.0923	3.3829		2.4595	2.4274	3.0755	4.2692	3.7752
H6	2.1767	1.0906	3.3829	2.0923	2.4595		4.2692	3.7752	2.4274	3.0755
H7	2.1193	3.4841	1.0861	4.1537	2.4274	4.2692		1.8505	5.2250	3.9340
H8	2.1237	2.7852	1.0872	2.9229	3.0755	3.7752	1.8505		3.9340	2.4918
H9	3.4841	2.1193	4.1537	1.0861	4.2692	2.4274	5.2250	3.9340		1.8505
H10	2.7852	2.1237	2.9229	1.0872	3.7752	3.0755	3.9340	2.4918	1.8505

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	125.807	C1	C2	H6	115.659
C1	C3	H7	121.461	C1	C3	H8	121.798
C2	C1	C3	125.807	C2	C1	H5	115.659
C2	C4	H9	121.461	C2	C4	H10	121.798
C3	C1	H5	118.523	C4	C2	H6	118.523
H7	C3	H8	116.737	H9	C4	H10	116.737

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.085
2	C	-0.085
3	C	-0.331
4	C	-0.331
5	H	0.130
6	H	0.130
7	H	0.142
8	H	0.143
9	H	0.142
10	H	0.143

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	0.121	0.121
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.450	0.612	0.000
y	0.612	-22.916	0.000
z	0.000	0.000	-22.786

Traceless
	x	y	z
x	-4.599	0.612	0.000
y	0.612	2.203	0.000
z	0.000	0.000	2.397

Polar
3z²-r²	4.794
x²-y²	-4.535
xy	0.612
xz	0.000
yz	0.000

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

	x	y	z
x	2.665	0.039	0.000
y	0.039	8.991	0.000
z	0.000	0.000	6.621

<r²> (average value of r²) Å²

<r²>	85.885
(<r²>)^1/2	9.267

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

using model chemistry: B3LYPultrafine/6-31G*

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: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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