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 wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-155.991205
Energy at 298.15K	-155.996577
HF Energy	-155.991205
Nuclear repulsion energy	104.160576

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3252	3111	0.00
2	A_g	3167	3029	0.00
3	A_g	3156	3019	0.00
4	A_g	1744	1669	0.00
5	A_g	1482	1418	0.00
6	A_g	1319	1261	0.00
7	A_g	1232	1179	0.00
8	A_g	907	868	0.00
9	A_g	525	502	0.00
10	A_u	1051	1005	30.05
11	A_u	952	911	92.75
12	A_u	524	501	13.39
13	A_u	155	148	0.52
14	B_g	1003	959	0.00
15	B_g	947	906	0.00
16	B_g	781	747	0.00
17	B_u	3252	3111	20.88
18	B_u	3171	3034	10.40
19	B_u	3159	3022	17.49
20	B_u	1680	1607	24.08
21	B_u	1427	1365	5.62
22	B_u	1320	1263	2.13
23	B_u	1009	965	2.24
24	B_u	303	290	2.90

Unscaled Zero Point Vibrational Energy (zpe) 18758.3 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 17944.2 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 wB97X-D/aug-cc-pVTZ

A	B	C
1.41577	0.14917	0.13495

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.337	0.641
C2	0.337	-0.641
C3	0.337	1.796
C4	-0.337	-1.796
H5	-1.408	0.659
H6	1.408	-0.659
H7	-0.183	2.732
H8	1.411	1.793
H9	0.183	-2.732
H10	-1.411	-1.793

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4492	1.3376	2.4373	1.0705	2.1763	2.0967	2.0939	3.4134	2.6608
C2	1.4492		2.4373	1.3376	2.1763	1.0705	3.4134	2.6608	2.0967	2.0939
C3	1.3376	2.4373		3.6550	2.0831	2.6781	1.0713	1.0734	4.5309	3.9926
C4	2.4373	1.3376	3.6550		2.6781	2.0831	4.5309	3.9926	1.0713	1.0734
H5	1.0705	2.1763	2.0831	2.6781		3.1087	2.4080	3.0385	3.7458	2.4522
H6	2.1763	1.0705	2.6781	2.0831	3.1087		3.7458	2.4522	2.4080	3.0385
H7	2.0967	3.4134	1.0713	4.5309	2.4080	3.7458		1.8502	5.4768	4.6892
H8	2.0939	2.6608	1.0734	3.9926	3.0385	2.4522	1.8502		4.6892	4.5638
H9	3.4134	2.0967	4.5309	1.0713	3.7458	2.4080	5.4768	4.6892		1.8502
H10	2.6608	2.0939	3.9926	1.0734	2.4522	3.0385	4.6892	4.5638	1.8502

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	121.938	C1	C2	H6	118.698
C1	C3	H7	120.606	C1	C3	H8	120.163
C2	C1	C3	121.938	C2	C1	H5	118.698
C2	C4	H9	120.606	C2	C4	H10	120.163
C3	C1	H5	119.364	C4	C2	H6	119.364
H7	C3	H8	119.232	H9	C4	H10	119.232

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.001
2	C	0.001
3	C	-1.048
4	C	-1.048
5	H	0.360
6	H	0.360
7	H	0.371
8	H	0.316
9	H	0.371
10	H	0.316

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	-22.817	0.076	0.000
y	0.076	-23.107	0.000
z	0.000	0.000	-28.871

Traceless
	x	y	z
x	3.172	0.076	0.000
y	0.076	2.737	0.000
z	0.000	0.000	-5.909

Polar
3z²-r²	-11.818
x²-y²	0.290
xy	0.076
xz	0.000
yz	0.000

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

	x	y	z
x	7.117	1.480	0.000
y	1.480	12.300	0.000
z	0.000	0.000	5.481

<r²> (average value of r²) Å²

<r²>	93.337
(<r²>)^1/2	9.661

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-155.986789
Energy at 298.15K	-155.992233
HF Energy	-155.986789
Nuclear repulsion energy	105.303678

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3250	3109	4.17
2	A	3172	3035	8.35
3	A	3156	3019	16.34
4	A	1713	1638	2.26
5	A	1475	1411	12.19
6	A	1358	1299	0.00
7	A	1082	1035	0.04
8	A	1029	984	2.01
9	A	981	938	9.05
10	A	895	856	0.73
11	A	775	742	4.54
12	A	285	272	0.00
13	A	183	175	0.22
14	B	3249	3108	16.21
15	B	3160	3023	8.68
16	B	3153	3017	2.87
17	B	1722	1647	8.74
18	B	1446	1384	2.50
19	B	1327	1269	0.44
20	B	1115	1067	4.27
21	B	1045	1000	24.64
22	B	982	939	81.05
23	B	633	606	11.24
24	B	481	460	15.28

Unscaled Zero Point Vibrational Energy (zpe) 18833.2 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 18015.9 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.72690	0.18894	0.15411

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.114	0.725	0.545
C2	-0.114	-0.725	0.545
C3	-0.114	1.530	-0.485
C4	0.114	-1.530	-0.485
H5	0.480	1.148	1.476
H6	-0.480	-1.148	1.476
H7	0.086	2.591	-0.424
H8	-0.524	1.157	-1.415
H9	-0.086	-2.591	-0.424
H10	0.524	-1.157	-1.415

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4687	1.3270	2.4797	1.0853	2.1744	2.1028	2.1066	3.4612	2.7486
C2	1.4687		2.4797	1.3270	2.1744	1.0853	3.4612	2.7486	2.1028	2.1066
C3	1.3270	2.4797		3.0687	2.0839	3.3392	1.0816	1.0832	4.1220	2.9141
C4	2.4797	1.3270	3.0687		3.3392	2.0839	4.1220	2.9141	1.0816	1.0832
H5	1.0853	2.1744	2.0839	3.3392		2.4884	2.4180	3.0605	4.2321	3.6976
H6	2.1744	1.0853	3.3392	2.0839	2.4884		4.2321	3.6976	2.4180	3.0605
H7	2.1028	3.4612	1.0816	4.1220	2.4180	4.2321		1.8476	5.1855	3.9017
H8	2.1066	2.7486	1.0832	2.9141	3.0605	3.6976	1.8476		3.9017	2.5397
H9	3.4612	2.1028	4.1220	1.0816	4.2321	2.4180	5.1855	3.9017		1.8476
H10	2.7486	2.1066	2.9141	1.0832	3.6976	3.0605	3.9017	2.5397	1.8476

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	124.912	C1	C2	H6	115.911
C1	C3	H7	121.287	C1	C3	H8	121.531
C2	C1	C3	124.912	C2	C1	H5	115.911
C2	C4	H9	121.287	C2	C4	H10	121.531
C3	C1	H5	119.167	C4	C2	H6	119.167
H7	C3	H8	117.174	H9	C4	H10	117.174

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.079
2	C	-0.079
3	C	-0.968
4	C	-0.968
5	H	0.387
6	H	0.387
7	H	0.391
8	H	0.269
9	H	0.391
10	H	0.269

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	0.109	0.109
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.060	0.752	0.000
y	0.752	-23.415	0.000
z	0.000	0.000	-23.213

Traceless
	x	y	z
x	-4.747	0.752	0.000
y	0.752	2.222	0.000
z	0.000	0.000	2.525

Polar
3z²-r²	5.049
x²-y²	-4.646
xy	0.752
xz	0.000
yz	0.000

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

	x	y	z
x	5.614	-0.165	0.000
y	-0.165	9.961	0.000
z	0.000	0.000	7.716

<r²> (average value of r²) Å²

<r²>	85.131
(<r²>)^1/2	9.227

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

using model chemistry: wB97X-D/aug-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: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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