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 B1B95/6-31G**

	hartrees
Energy at 0K	-155.908339
Energy at 298.15K	-155.913692
Nuclear repulsion energy	103.888311

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3269	3121	0.00
2	A_g	3178	3034	0.00
3	A_g	3165	3022	0.00
4	A_g	1746	1667	0.00
5	A_g	1477	1410	0.00
6	A_g	1318	1258	0.00
7	A_g	1235	1179	0.00
8	A_g	907	866	0.00
9	A_g	510	487	0.00
10	A_u	1063	1015	27.60
11	A_u	934	892	79.71
12	A_u	538	514	8.75
13	A_u	175	168	0.27
14	B_g	1003	958	0.00
15	B_g	938	895	0.00
16	B_g	783	748	0.00
17	B_u	3269	3121	26.10
18	B_u	3180	3036	9.66
19	B_u	3172	3028	24.44
20	B_u	1686	1610	12.47
21	B_u	1420	1356	4.46
22	B_u	1314	1254	2.30
23	B_u	997	952	2.67
24	B_u	288	275	2.43

Unscaled Zero Point Vibrational Energy (zpe) 18782.9 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 17933.9 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 B1B95/6-31G**

A	B	C
1.41459	0.14830	0.13423

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.326	0.649
C2	0.326	-0.649
C3	0.326	1.815
C4	-0.326	-1.815
H5	-1.414	0.643
H6	1.414	-0.643
H7	-0.199	2.763
H8	1.411	1.856
H9	0.199	-2.763
H10	-1.411	-1.856

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4525	1.3362	2.4643	1.0884	2.1672	2.1180	2.1151	3.4523	2.7298
C2	1.4525		2.4643	1.3362	2.1672	1.0884	3.4523	2.7298	2.1180	2.1151
C3	1.3362	2.4643		3.6888	2.0985	2.6882	1.0836	1.0858	4.5803	4.0614
C4	2.4643	1.3362	3.6888		2.6882	2.0985	4.5803	4.0614	1.0836	1.0858
H5	1.0884	2.1672	2.0985	2.6882		3.1069	2.4440	3.0748	3.7687	2.4985
H6	2.1672	1.0884	2.6882	2.0985	3.1069		3.7687	2.4985	2.4440	3.0748
H7	2.1180	3.4523	1.0836	4.5803	2.4440	3.7687		1.8482	5.5407	4.7754
H8	2.1151	2.7298	1.0858	4.0614	3.0748	2.4985	1.8482		4.7754	4.6627
H9	3.4523	2.1180	4.5803	1.0836	3.7687	2.4440	5.5407	4.7754		1.8482
H10	2.7298	2.1151	4.0614	1.0858	2.4985	3.0748	4.7754	4.6627	1.8482

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	124.129	C1	C2	H6	116.335
C1	C3	H7	121.807	C1	C3	H8	121.343
C2	C1	C3	124.129	C2	C1	H5	116.335
C2	C4	H9	121.807	C2	C4	H10	121.343
C3	C1	H5	119.536	C4	C2	H6	119.536
H7	C3	H8	116.850	H9	C4	H10	116.850

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.058
2	C	-0.058
3	C	-0.282
4	C	-0.282
5	H	0.106
6	H	0.106
7	H	0.119
8	H	0.115
9	H	0.119
10	H	0.115

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	-22.402	0.001	0.000
y	0.001	-22.572	0.000
z	0.000	0.000	-27.860

Traceless
	x	y	z
x	2.814	0.001	0.000
y	0.001	2.560	0.000
z	0.000	0.000	-5.373

Polar
3z²-r²	-10.747
x²-y²	0.170
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	6.139	1.487	0.000
y	1.487	11.161	0.000
z	0.000	0.000	2.388

<r²> (average value of r²) Å²

<r²>	93.360
(<r²>)^1/2	9.662

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-155.893119
Energy at 298.15K	-155.898504
HF Energy	-155.893119
Nuclear repulsion energy	105.092506

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3282	3133	6.83
2	A	3199	3054	0.92
3	A	3186	3042	30.18
4	A	1727	1649	1.44
5	A	1491	1424	8.16
6	A	1361	1299	0.03
7	A	1084	1035	0.04
8	A	1028	981	1.47
9	A	946	904	4.71
10	A	906	865	0.36
11	A	765	730	3.67
12	A	291	278	0.00
13	A	175	168	0.12
14	B	3279	3131	20.88
15	B	3192	3048	6.17
16	B	3176	3032	10.48
17	B	1741	1662	2.23
18	B	1455	1389	1.40
19	B	1324	1264	0.29
20	B	1112	1062	5.96
21	B	1042	995	27.04
22	B	945	902	75.98
23	B	618	590	5.98
24	B	476	454	11.62

Unscaled Zero Point Vibrational Energy (zpe) 18899.3 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 18045.0 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 B1B95/6-31G**

A	B	C
0.71707	0.18974	0.15336

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.098	0.725	0.555
C2	-0.098	-0.725	0.555
C3	-0.098	1.528	-0.493
C4	0.098	-1.528	-0.493
H5	0.410	1.165	1.500
H6	-0.410	-1.165	1.500
H7	0.086	2.594	-0.432
H8	-0.461	1.145	-1.441
H9	-0.086	-2.594	-0.432
H10	0.461	-1.145	-1.441

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4641	1.3339	2.4849	1.0880	2.1739	2.1136	2.1143	3.4684	2.7588
C2	1.4641		2.4849	1.3339	2.1739	1.0880	3.4684	2.7588	2.1136	2.1143
C3	1.3339	2.4849		3.0621	2.0878	3.3646	1.0839	1.0853	4.1227	2.8903
C4	2.4849	1.3339	3.0621		3.3646	2.0878	4.1227	2.8903	1.0839	1.0853
H5	1.0880	2.1739	2.0878	3.3646		2.4704	2.4249	3.0669	4.2561	3.7397
H6	2.1739	1.0880	3.3646	2.0878	2.4704		4.2561	3.7397	2.4249	3.0669
H7	2.1136	3.4684	1.0839	4.1227	2.4249	4.2561		1.8488	5.1915	3.8907
H8	2.1143	2.7588	1.0853	2.8903	3.0669	3.7397	1.8488		3.8907	2.4682
H9	3.4684	2.1136	4.1227	1.0839	4.2561	2.4249	5.1915	3.8907		1.8488
H10	2.7588	2.1143	2.8903	1.0853	3.7397	3.0669	3.8907	2.4682	1.8488

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	125.207	C1	C2	H6	116.038
C1	C3	H7	121.561	C1	C3	H8	121.510
C2	C1	C3	125.207	C2	C1	H5	116.038
C2	C4	H9	121.561	C2	C4	H10	121.510
C3	C1	H5	118.744	C4	C2	H6	118.744
H7	C3	H8	116.925	H9	C4	H10	116.925

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.117
2	C	-0.117
3	C	-0.361
4	C	-0.361
5	H	0.156
6	H	0.156
7	H	0.162
8	H	0.161
9	H	0.162
10	H	0.161

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	0.116	0.116
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.373	0.687	0.000
y	0.687	-22.633	0.000
z	0.000	0.000	-22.572

Traceless
	x	y	z
x	-4.771	0.687	0.000
y	0.687	2.339	0.000
z	0.000	0.000	2.431

Polar
3z²-r²	4.863
x²-y²	-4.740
xy	0.687
xz	0.000
yz	0.000

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

	x	y	z
x	2.719	0.045	0.000
y	0.045	8.788	0.000
z	0.000	0.000	6.565

<r²> (average value of r²) Å²

<r²>	84.873
(<r²>)^1/2	9.213

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

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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