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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-155.552074
Energy at 298.15K	-155.557387
HF Energy	-154.947629
Nuclear repulsion energy	103.507150

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 MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	Ag	3283	3109	0.00
2	Ag	3188	3020	0.00
3	Ag	3177	3009	0.00
4	Ag	1718	1627	0.00
5	Ag	1495	1416	0.00
6	Ag	1325	1255	0.00
7	Ag	1248	1182	0.00
8	Ag	914	865	0.00
9	Ag	521	493	0.00
10	Au	1038	984	50.45
11	Au	891	844	89.75
12	Au	525	498	14.87
13	Au	157	148	0.43
14	Bg	980	928	0.00
15	Bg	891	844	0.00
16	Bg	764	724	0.00
17	Bu	3283	3110	23.79
18	Bu	3191	3022	11.82
19	Bu	3181	3013	16.24
20	Bu	1651	1564	11.26
21	Bu	1429	1354	6.13
22	Bu	1335	1265	2.11
23	Bu	1016	962	3.10
24	Bu	299	283	1.98

Unscaled Zero Point Vibrational Energy (zpe) 18750.0 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 17758.1 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 MP2=FULL/6-311G*

A	B	C
1.39807	0.14733	0.13329

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.729	0.000
C2	0.000	-0.729	0.000
C3	1.118	1.476	0.000
C4	-1.118	-1.476	0.000
H5	-0.972	1.221	0.000
H6	0.972	-1.221	0.000
H7	1.076	2.559	0.000
H8	2.102	1.018	0.000
H9	-1.076	-2.559	0.000
H10	-2.102	-1.018	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4584	1.3443	2.4723	1.0896	2.1789	2.1230	2.1222	3.4600	2.7336
C2	1.4584		2.4723	1.3443	2.1789	1.0896	3.4600	2.7336	2.1230	2.1222
C3	1.3443	2.4723		3.7029	2.1058	2.7005	1.0840	1.0860	4.5930	4.0730
C4	2.4723	1.3443	3.7029		2.7005	2.1058	4.5930	4.0730	1.0840	1.0860
H5	1.0896	2.1789	2.1058	2.7005		3.1214	2.4472	3.0816	3.7812	2.5076
H6	2.1789	1.0896	2.7005	2.1058	3.1214		3.7812	2.5076	2.4472	3.0816
H7	2.1230	3.4600	1.0840	4.5930	2.4472	3.7812		1.8517	5.5525	4.7853
H8	2.1222	2.7336	1.0860	4.0730	3.0816	2.5076	1.8517		4.7853	4.6718
H9	3.4600	2.1230	4.5930	1.0840	3.7812	2.4472	5.5525	4.7853		1.8517
H10	2.7336	2.1222	4.0730	1.0860	2.5076	3.0816	4.7853	4.6718	1.8517

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	123.744		C1	C2	H6	116.811
C1	C3	H7	121.545		C1	C3	H8	121.306
C2	C1	C3	123.744		C2	C1	H5	116.811
C2	C4	H9	121.545		C2	C4	H10	121.306
C3	C1	H5	119.445		C4	C2	H6	119.445
H7	C3	H8	117.148		H9	C4	H10	117.148

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-155.547990
Energy at 298.15K	-155.553353
HF Energy	-154.942478
Nuclear repulsion energy	104.761437

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 MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3286	3112	4.47
2	A	3197	3028	6.56
3	A	3183	3015	14.61
4	A	1687	1597	2.32
5	A	1487	1408	10.93
6	A	1350	1278	0.00
7	A	1086	1028	0.04
8	A	1001	948	5.33
9	A	914	866	6.69
10	A	905	857	4.20
11	A	754	714	5.70
12	A	277	262	0.01
13	A	190	180	0.08
14	B	3285	3111	18.96
15	B	3188	3020	11.08
16	B	3179	3011	4.59
17	B	1688	1598	2.72
18	B	1453	1376	2.25
19	B	1317	1247	0.26
20	B	1112	1053	4.60
21	B	1024	970	42.78
22	B	910	862	78.26
23	B	632	599	9.14
24	B	462	438	13.96

Unscaled Zero Point Vibrational Energy (zpe) 18783.0 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 17789.4 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 MP2=FULL/6-311G*

A	B	C
0.70756	0.18823	0.15388

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	0.724	0.555
C2	-0.125	-0.724	0.555
C3	-0.125	1.529	-0.491
C4	0.125	-1.529	-0.491
H5	0.518	1.159	1.473
H6	-0.518	-1.159	1.473
H7	0.096	2.590	-0.452
H8	-0.571	1.145	-1.403
H9	-0.096	-2.590	-0.452
H10	0.571	-1.145	-1.403

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4703	1.3429	2.4845	1.0891	2.1915	2.1200	2.1195	3.4710	2.7432
C2	1.4703		2.4845	1.3429	2.1915	1.0891	3.4710	2.7432	2.1200	2.1195
C3	1.3429	2.4845		3.0688	2.0992	3.3522	1.0843	1.0854	4.1196	2.9097
C4	2.4845	1.3429	3.0688		3.3522	2.0992	4.1196	2.9097	1.0843	1.0854
H5	1.0891	2.1915	2.0992	3.3522		2.5384	2.4352	3.0748	4.2586	3.6851
H6	2.1915	1.0891	3.3522	2.0992	2.5384		4.2586	3.6851	2.4352	3.0748
H7	2.1200	3.4710	1.0843	4.1196	2.4352	4.2586		1.8542	5.1837	3.8832
H8	2.1195	2.7432	1.0854	2.9097	3.0748	3.6851	1.8542		3.8832	2.5586
H9	3.4710	2.1200	4.1196	1.0843	4.2586	2.4352	5.1837	3.8832		1.8542
H10	2.7432	2.1195	2.9097	1.0854	3.6851	3.0748	3.8832	2.5586	1.8542

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	123.990		C1	C2	H6	117.021
C1	C3	H7	121.351		C1	C3	H8	121.214
C2	C1	C3	123.990		C2	C1	H5	117.021
C2	C4	H9	121.351		C2	C4	H10	121.214
C3	C1	H5	118.977		C4	C2	H6	118.977
H7	C3	H8	117.429		H9	C4	H10	117.429

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability