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 B3PW91/6-31G*

	hartrees
Energy at 0K	-155.929273
Energy at 298.15K	-155.934621
Nuclear repulsion energy	103.631036

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3260	3119	0.00
2	A_g	3175	3037	0.00
3	A_g	3159	3022	0.00
4	A_g	1738	1662	0.00
5	A_g	1491	1427	0.00
6	A_g	1326	1268	0.00
7	A_g	1242	1189	0.00
8	A_g	910	871	0.00
9	A_g	514	492	0.00
10	A_u	1062	1016	30.91
11	A_u	928	888	89.00
12	A_u	535	512	9.58
13	A_u	175	168	0.29
14	B_g	1001	957	0.00
15	B_g	932	891	0.00
16	B_g	782	748	0.00
17	B_u	3260	3119	28.89
18	B_u	3175	3037	7.30
19	B_u	3168	3031	31.27
20	B_u	1681	1609	13.46
21	B_u	1431	1369	3.89
22	B_u	1327	1269	1.96
23	B_u	1006	962	2.99
24	B_u	295	283	2.50

Unscaled Zero Point Vibrational Energy (zpe) 18785.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 17972.4 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 B3PW91/6-31G*

A	B	C
1.41099	0.14745	0.13350

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.727
C2	0.000	-0.727
C3	1.108	1.481
C4	-1.108	-1.481
H5	-0.978	1.211
H6	0.978	-1.211
H7	1.062	2.566
H8	2.100	1.034
H9	-1.062	-2.566
H10	-2.100	-1.034

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4548	1.3398	2.4708	1.0907	2.1711	2.1234	2.1222	3.4606	2.7411
C2	1.4548		2.4708	1.3398	2.1711	1.0907	3.4606	2.7411	2.1234	2.1222
C3	1.3398	2.4708		3.6991	2.1025	2.6956	1.0861	1.0882	4.5922	4.0763
C4	2.4708	1.3398	3.6991		2.6956	2.1025	4.5922	4.0763	1.0861	1.0882
H5	1.0907	2.1711	2.1025	2.6956		3.1129	2.4484	3.0824	3.7785	2.5105
H6	2.1711	1.0907	2.6956	2.1025	3.1129		3.7785	2.5105	2.4484	3.0824
H7	2.1234	3.4606	1.0861	4.5922	2.4484	3.7785		1.8506	5.5546	4.7917
H8	2.1222	2.7411	1.0882	4.0763	3.0824	2.5105	1.8506		4.7917	4.6816
H9	3.4606	2.1234	4.5922	1.0861	3.7785	2.4484	5.5546	4.7917		1.8506
H10	2.7411	2.1222	4.0763	1.0882	2.5105	3.0824	4.7917	4.6816	1.8506

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	124.237	C1	C2	H6	116.333
C1	C3	H7	121.810	C1	C3	H8	121.520
C2	C1	C3	124.237	C2	C1	H5	116.333
C2	C4	H9	121.810	C2	C4	H10	121.520
C3	C1	H5	119.430	C4	C2	H6	119.430
H7	C3	H8	116.670	H9	C4	H10	116.670

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.094	-0.060
2	C	-0.094	-0.068
3	C	-0.401	-0.427
4	C	-0.401	-0.429
5	H	0.158	0.139
6	H	0.158	0.140
7	H	0.170	0.173
8	H	0.166	0.178
9	H	0.170	0.175
10	H	0.166	0.179

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	-0.002	0.009	0.000	0.009

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.306	-0.070	0.000
y	-0.070	-22.426	0.000
z	0.000	0.000	-28.026

Traceless
	x	y	z
x	2.920	-0.070	0.000
y	-0.070	2.740	0.000
z	0.000	0.000	-5.660

Polar
3z²-r²	-11.320
x²-y²	0.119
xy	-0.070
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	93.778
(<r²>)^1/2	9.684

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-155.923712
Energy at 298.15K	-155.929017
HF Energy	-155.923712
Nuclear repulsion energy	104.723181

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3120	7.41
2	A	3179	3041	0.05
3	A	3165	3028	33.34
4	A	1706	1632	1.60
5	A	1482	1418	8.15
6	A	1354	1296	0.09
7	A	1076	1029	0.01
8	A	1023	978	1.43
9	A	935	894	4.75
10	A	897	859	0.68
11	A	758	725	3.40
12	A	271	260	0.00
13	A	161	154	0.12
14	B	3259	3118	20.21
15	B	3175	3037	7.29
16	B	3154	3017	10.94
17	B	1724	1649	2.33
18	B	1451	1388	1.64
19	B	1320	1263	0.22
20	B	1110	1062	6.66
21	B	1036	991	28.64
22	B	935	895	79.32
23	B	615	588	5.77
24	B	472	452	11.69

Unscaled Zero Point Vibrational Energy (zpe) 18758.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 17946.3 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 B3PW91/6-31G*

A	B	C
0.71728	0.18750	0.15180

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.096	0.727	0.554
C2	-0.096	-0.727	0.554
C3	-0.096	1.539	-0.493
C4	0.096	-1.539	-0.493
H5	0.403	1.166	1.504
H6	-0.403	-1.166	1.504
H7	0.086	2.608	-0.422
H8	-0.456	1.164	-1.448
H9	-0.086	-2.608	-0.422
H10	0.456	-1.164	-1.448

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4669	1.3383	2.4960	1.0908	2.1760	2.1187	2.1223	3.4794	2.7776
C2	1.4669		2.4960	1.3383	2.1760	1.0908	3.4794	2.7776	2.1187	2.1223
C3	1.3383	2.4960		3.0838	2.0921	3.3759	1.0865	1.0876	4.1471	2.9198
C4	2.4960	1.3383	3.0838		3.3759	2.0921	4.1471	2.9198	1.0865	1.0876
H5	1.0908	2.1760	2.0921	3.3759		2.4663	2.4272	3.0750	4.2647	3.7617
H6	2.1760	1.0908	3.3759	2.0921	2.4663		4.2647	3.7617	2.4272	3.0750
H7	2.1187	3.4794	1.0865	4.1471	2.4272	4.2647		1.8520	5.2181	3.9265
H8	2.1223	2.7776	1.0876	2.9198	3.0750	3.7617	1.8520		3.9265	2.5006
H9	3.4794	2.1187	4.1471	1.0865	4.2647	2.4272	5.2181	3.9265		1.8520
H10	2.7776	2.1223	2.9198	1.0876	3.7617	3.0750	3.9265	2.5006	1.8520

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	125.624	C1	C2	H6	115.807
C1	C3	H7	121.452	C1	C3	H8	121.715
C2	C1	C3	125.624	C2	C1	H5	115.807
C2	C4	H9	121.452	C2	C4	H10	121.715
C3	C1	H5	118.556	C4	C2	H6	118.556
H7	C3	H8	116.828	H9	C4	H10	116.828

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.118
2	C	-0.118
3	C	-0.378
4	C	-0.378
5	H	0.161
6	H	0.161
7	H	0.168
8	H	0.168
9	H	0.168
10	H	0.168

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	0.114	0.114
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.453	0.681	0.000
y	0.681	-22.577	0.000
z	0.000	0.000	-22.501

Traceless
	x	y	z
x	-4.914	0.681	0.000
y	0.681	2.400	0.000
z	0.000	0.000	2.514

Polar
3z²-r²	5.028
x²-y²	-4.876
xy	0.681
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	0.036	0.000
y	0.036	8.959	0.000
z	0.000	0.000	6.604

<r²> (average value of r²) Å²

<r²>	85.539
(<r²>)^1/2	9.249

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

using model chemistry: B3PW91/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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

using model chemistry: B3PW91/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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