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/cc-pVTZ

	hartrees
Energy at 0K	-156.055924
Energy at 298.15K	-156.061329
HF Energy	-156.055924
Nuclear repulsion energy	104.001507

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3221	3114	0.00
2	A_g	3137	3033	0.00
3	A_g	3124	3020	0.00
4	A_g	1705	1649	0.00
5	A_g	1479	1430	0.00
6	A_g	1319	1275	0.00
7	A_g	1230	1189	0.00
8	A_g	902	872	0.00
9	A_g	520	502	0.00
10	A_u	1060	1024	32.15
11	A_u	944	912	81.79
12	A_u	542	523	11.20
13	A_u	175	169	0.43
14	B_g	1006	972	0.00
15	B_g	944	912	0.00
16	B_g	785	759	0.00
17	B_u	3221	3114	24.64
18	B_u	3137	3033	8.35
19	B_u	3134	3030	23.68
20	B_u	1654	1599	19.62
21	B_u	1420	1373	4.05
22	B_u	1325	1281	2.20
23	B_u	1008	975	1.91
24	B_u	299	289	2.81

Unscaled Zero Point Vibrational Energy (zpe) 18645.6 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 18024.7 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 B3LYPultrafine/cc-pVTZ

A	B	C
1.42297	0.14833	0.13433

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.324	0.650
C2	0.324	-0.650
C3	0.324	1.815
C4	-0.324	-1.815
H5	-1.410	0.645
H6	1.410	-0.645
H7	-0.203	2.759
H8	1.407	1.859
H9	0.203	-2.759
H10	-1.407	-1.859

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4527	1.3339	2.4651	1.0859	2.1650	2.1124	2.1116	3.4492	2.7321
C2	1.4527		2.4651	1.3339	2.1650	1.0859	3.4492	2.7321	2.1124	2.1116
C3	1.3339	2.4651		3.6880	2.0925	2.6895	1.0809	1.0832	4.5756	4.0614
C4	2.4651	1.3339	3.6880		2.6895	2.0925	4.5756	4.0614	1.0809	1.0832
H5	1.0859	2.1650	2.0925	2.6895		3.1020	2.4341	3.0674	3.7670	2.5040
H6	2.1650	1.0859	2.6895	2.0925	3.1020		3.7670	2.5040	2.4341	3.0674
H7	2.1124	3.4492	1.0809	4.5756	2.4341	3.7670		1.8442	5.5324	4.7718
H8	2.1116	2.7321	1.0832	4.0614	3.0674	2.5040	1.8442		4.7718	4.6622
H9	3.4492	2.1124	4.5756	1.0809	3.7670	2.4341	5.5324	4.7718		1.8442
H10	2.7321	2.1116	4.0614	1.0832	2.5040	3.0674	4.7718	4.6622	1.8442

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	124.352	C1	C2	H6	116.293
C1	C3	H7	121.685	C1	C3	H8	121.414
C2	C1	C3	124.352	C2	C1	H5	116.293
C2	C4	H9	121.685	C2	C4	H10	121.414
C3	C1	H5	119.355	C4	C2	H6	119.355
H7	C3	H8	116.901	H9	C4	H10	116.901

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.043
2	C	-0.043
3	C	-0.283
4	C	-0.283
5	H	0.107
6	H	0.107
7	H	0.112
8	H	0.107
9	H	0.112
10	H	0.107

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	-23.130	0.002	0.000
y	0.002	-23.447	0.000
z	0.000	0.000	-28.757

Traceless
	x	y	z
x	2.972	0.002	0.000
y	0.002	2.497	0.000
z	0.000	0.000	-5.468

Polar
3z²-r²	-10.937
x²-y²	0.317
xy	0.002
xz	0.000
yz	0.000

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

	x	y	z
x	6.720	1.542	0.000
y	1.542	12.156	0.000
z	0.000	0.000	3.990

<r²> (average value of r²) Å²

<r²>	93.802
(<r²>)^1/2	9.685

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-156.050186
Energy at 298.15K	-156.055547
HF Energy	-156.050186
Nuclear repulsion energy	105.042054

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3115	6.21
2	A	3142	3038	0.31
3	A	3132	3028	27.94
4	A	1674	1618	2.76
5	A	1469	1420	9.66
6	A	1349	1304	0.06
7	A	1072	1036	0.01
8	A	1023	989	1.71
9	A	952	920	6.18
10	A	886	856	0.60
11	A	760	735	3.18
12	A	275	266	0.00
13	A	162	157	0.24
14	B	3220	3113	17.11
15	B	3137	3033	5.19
16	B	3121	3017	8.78
17	B	1697	1640	4.80
18	B	1445	1396	2.14
19	B	1317	1273	0.29
20	B	1112	1075	4.76
21	B	1036	1002	27.09
22	B	953	922	74.63
23	B	622	601	8.27
24	B	475	459	13.57

Unscaled Zero Point Vibrational Energy (zpe) 18626.4 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 18006.1 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/cc-pVTZ

A	B	C
0.72865	0.18732	0.15229

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.098	0.726	0.547
C2	-0.098	-0.726	0.547
C3	-0.098	1.540	-0.488
C4	0.098	-1.540	-0.488
H5	0.410	1.158	1.494
H6	-0.410	-1.158	1.494
H7	0.085	2.603	-0.410
H8	-0.463	1.174	-1.440
H9	-0.085	-2.603	-0.410
H10	0.463	-1.174	-1.440

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4656	1.3320	2.4920	1.0859	2.1686	2.1069	2.1127	3.4689	2.7734
C2	1.4656		2.4920	1.3320	2.1686	1.0859	3.4689	2.7734	2.1069	2.1127
C3	1.3320	2.4920		3.0872	2.0817	3.3623	1.0812	1.0826	4.1443	2.9307
C4	2.4920	1.3320	3.0872		3.3623	2.0817	4.1443	2.9307	1.0812	1.0826
H5	1.0859	2.1686	2.0817	3.3623		2.4561	2.4121	3.0605	4.2440	3.7477
H6	2.1686	1.0859	3.3623	2.0817	2.4561		4.2440	3.7477	2.4121	3.0605
H7	2.1069	3.4689	1.0812	4.1443	2.4121	4.2440		1.8447	5.2089	3.9332
H8	2.1127	2.7734	1.0826	2.9307	3.0605	3.7477	1.8447		3.9332	2.5241
H9	3.4689	2.1069	4.1443	1.0812	4.2440	2.4121	5.2089	3.9332		1.8447
H10	2.7734	2.1127	2.9307	1.0826	3.7477	3.0605	3.9332	2.5241	1.8447

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	125.874	C1	C2	H6	115.609
C1	C3	H7	121.280	C1	C3	H8	121.739
C2	C1	C3	125.874	C2	C1	H5	115.609
C2	C4	H9	121.280	C2	C4	H10	121.739
C3	C1	H5	118.500	C4	C2	H6	118.500
H7	C3	H8	116.974	H9	C4	H10	116.974

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.069
2	C	-0.069
3	C	-0.264
4	C	-0.264
5	H	0.110
6	H	0.110
7	H	0.113
8	H	0.110
9	H	0.113
10	H	0.110

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	0.120	0.120
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.149	0.650	0.000
y	0.650	-23.613	0.000
z	0.000	0.000	-23.397

Traceless
	x	y	z
x	-4.644	0.650	0.000
y	0.650	2.160	0.000
z	0.000	0.000	2.484

Polar
3z²-r²	4.968
x²-y²	-4.536
xy	0.650
xz	0.000
yz	0.000

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

	x	y	z
x	4.250	-0.068	0.000
y	-0.068	9.795	0.000
z	0.000	0.000	7.350

<r²> (average value of r²) Å²

<r²>	85.851
(<r²>)^1/2	9.266

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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: B3LYPultrafine/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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