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 B97D3/6-31G*

	hartrees
Energy at 0K	-155.886645
Energy at 298.15K	-155.891924
HF Energy	-155.886645
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3187	3124	0.00
2	A_g	3103	3042	0.00
3	A_g	3084	3024	0.00
4	A_g	1678	1645	0.00
5	A_g	1466	1438	0.00
6	A_g	1302	1276	0.00
7	A_g	1220	1197	0.00
8	A_g	894	877	0.00
9	A_g	509	499	0.00
10	A_u	1037	1016	28.05
11	A_u	881	864	77.74
12	A_u	525	515	8.16
13	A_u	177	173	0.31
14	B_g	969	950	0.00
15	B_g	886	869	0.00
16	B_g	760	746	0.00
17	B_u	3187	3125	42.63
18	B_u	3101	3041	12.71
19	B_u	3094	3034	42.12
20	B_u	1632	1600	12.21
21	B_u	1404	1377	2.12
22	B_u	1306	1280	2.01
23	B_u	991	972	2.11
24	B_u	292	286	2.35

Unscaled Zero Point Vibrational Energy (zpe) 18342.5 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 17983.0 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 B97D3/6-31G*

A	B	C
1.40136	0.14609	0.13230

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.327	0.650
C2	0.327	-0.650
C3	0.327	1.830
C4	-0.327	-1.830
H5	-1.422	0.642
H6	1.422	-0.642
H7	-0.205	2.782
H8	1.419	1.874
H9	0.205	-2.782
H10	-1.419	-1.874

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4561	1.3492	2.4807	1.0951	2.1751	2.1352	2.1321	3.4735	2.7505
C2	1.4561		2.4807	1.3492	2.1751	1.0951	3.4735	2.7505	2.1352	2.1321
C3	1.3492	2.4807		3.7186	2.1147	2.7042	1.0904	1.0925	4.6140	4.0953
C4	2.4807	1.3492	3.7186		2.7042	2.1147	4.6140	4.0953	1.0904	1.0925
H5	1.0951	2.1751	2.1147	2.7042		3.1209	2.4618	3.0966	3.7912	2.5164
H6	2.1751	1.0951	2.7042	2.1147	3.1209		3.7912	2.5164	2.4618	3.0966
H7	2.1352	3.4735	1.0904	4.6140	2.4618	3.7912		1.8603	5.5792	4.8119
H8	2.1321	2.7505	1.0925	4.0953	3.0966	2.5164	1.8603		4.8119	4.7013
H9	3.4735	2.1352	4.6140	1.0904	3.7912	2.4618	5.5792	4.8119		1.8603
H10	2.7505	2.1321	4.0953	1.0925	2.5164	3.0966	4.8119	4.7013	1.8603

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	122.161	C1	C2	H6	118.450
C1	C3	H7	120.773	C1	C3	H8	120.296
C2	C1	C3	122.161	C2	C1	H5	118.450
C2	C4	H9	120.773	C2	C4	H10	120.296
C3	C1	H5	119.389	C4	C2	H6	119.389
H7	C3	H8	118.931	H9	C4	H10	118.931

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.065
2	C	-0.065
3	C	-0.361
4	C	-0.361
5	H	0.131
6	H	0.131
7	H	0.149
8	H	0.146
9	H	0.149
10	H	0.146

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	-22.494	-0.047	0.000
y	-0.047	-22.716	0.000
z	0.000	0.000	-27.875

Traceless
	x	y	z
x	2.802	-0.047	0.000
y	-0.047	2.468	0.000
z	0.000	0.000	-5.270

Polar
3z²-r²	-10.540
x²-y²	0.223
xy	-0.047
xz	0.000
yz	0.000

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

	x	y	z
x	6.187	1.440	0.000
y	1.440	11.566	0.000
z	0.000	0.000	2.339

<r²> (average value of r²) Å²

<r²>	94.546
(<r²>)^1/2	9.723

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-155.881087
Energy at 298.15K	-155.886284
HF Energy	-155.881087
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3129	11.81
2	A	3111	3050	0.81
3	A	3094	3034	46.82
4	A	1646	1614	1.72
5	A	1456	1427	5.66
6	A	1333	1307	0.17
7	A	1055	1034	0.00
8	A	996	977	1.05
9	A	888	871	2.44
10	A	877	860	1.34
11	A	734	719	2.39
12	A	272	267	0.00
13	A	140	138	0.14
14	B	3189	3127	28.82
15	B	3107	3046	9.36
16	B	3080	3020	14.63
17	B	1676	1643	2.09
18	B	1428	1400	0.98
19	B	1297	1272	0.17
20	B	1093	1072	6.01
21	B	1004	985	27.43
22	B	889	871	69.73
23	B	597	585	4.74
24	B	467	458	10.81

Unscaled Zero Point Vibrational Energy (zpe) 18310.9 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 17952.0 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 B97D3/6-31G*

A	B	C
0.70818	0.18654	0.15014

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	0.730	0.560
C2	-0.086	-0.730	0.560
C3	-0.086	1.545	-0.499
C4	0.086	-1.545	-0.499
H5	0.357	1.175	1.523
H6	-0.357	-1.175	1.523
H7	0.081	2.620	-0.422
H8	-0.412	1.165	-1.469
H9	-0.081	-2.620	-0.422
H10	0.412	-1.165	-1.469

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4694	1.3471	2.5086	1.0950	2.1801	2.1297	2.1335	3.4941	2.7943
C2	1.4694		2.5086	1.3471	2.1801	1.0950	3.4941	2.7943	2.1297	2.1335
C3	1.3471	2.5086		3.0945	2.1020	3.3997	1.0904	1.0915	4.1651	2.9206
C4	2.5086	1.3471	3.0945		3.3997	2.1020	4.1651	2.9206	1.0904	1.0915
H5	1.0950	2.1801	2.1020	3.3997		2.4571	2.4378	3.0884	4.2866	3.7981
H6	2.1801	1.0950	3.3997	2.1020	2.4571		4.2866	3.7981	2.4378	3.0884
H7	2.1297	3.4941	1.0904	4.1651	2.4378	4.2866		1.8588	5.2417	3.9402
H8	2.1335	2.7943	1.0915	2.9206	3.0884	3.7981	1.8588		3.9402	2.4705
H9	3.4941	2.1297	4.1651	1.0904	4.2866	2.4378	5.2417	3.9402		1.8588
H10	2.7943	2.1335	2.9206	1.0915	3.7981	3.0884	3.9402	2.4705	1.8588

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	125.144	C1	C2	H6	115.672
C1	C3	H7	121.638	C1	C3	H8	121.645
C2	C1	C3	125.144	C2	C1	H5	115.672
C2	C4	H9	121.638	C2	C4	H10	121.645
C3	C1	H5	119.174	C4	C2	H6	119.174
H7	C3	H8	116.715	H9	C4	H10	116.715

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.089
2	C	-0.089
3	C	-0.340
4	C	-0.340
5	H	0.135
6	H	0.135
7	H	0.147
8	H	0.147
9	H	0.147
10	H	0.147

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	0.117	0.117
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.435	0.592	0.000
y	0.592	-22.758	0.000
z	0.000	0.000	-22.632

Traceless
	x	y	z
x	-4.740	0.592	0.000
y	0.592	2.275	0.000
z	0.000	0.000	2.465

Polar
3z²-r²	4.931
x²-y²	-4.677
xy	0.592
xz	0.000
yz	0.000

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

	x	y	z
x	2.666	0.055	0.000
y	0.055	9.341	0.000
z	0.000	0.000	6.738

<r²> (average value of r²) Å²

<r²>	86.223
(<r²>)^1/2	9.286

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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