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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-155.491000
Energy at 298.15K	-155.496350
HF Energy	-154.929218
Nuclear repulsion energy	103.790433

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/6-31G**

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	3345	3126	0.00
2	Ag	3246	3033	0.00
3	Ag	3231	3019	0.00
4	Ag	1751	1636	0.00
5	Ag	1524	1424	0.00
6	Ag	1345	1256	0.00
7	Ag	1261	1179	0.00
8	Ag	925	864	0.00
9	Ag	520	486	0.00
10	Au	1065	995	34.92
11	Au	919	859	69.73
12	Au	536	501	8.75
13	Au	159	149	0.19
14	Bg	1004	938	0.00
15	Bg	920	859	0.00
16	Bg	770	720	0.00
17	Bu	3346	3126	23.94
18	Bu	3246	3033	7.24
19	Bu	3237	3025	21.18
20	Bu	1685	1574	6.68
21	Bu	1455	1360	2.45
22	Bu	1348	1259	2.09
23	Bu	1024	957	1.67
24	Bu	297	277	2.05

Unscaled Zero Point Vibrational Energy (zpe) 19078.6 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 17827.1 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/6-31G**

A	B	C
1.40704	0.14803	0.13394

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.728	0.000
C2	0.000	-0.728	0.000
C3	1.116	1.472	0.000
C4	-1.116	-1.472	0.000
H5	-0.969	1.216	0.000
H6	0.969	-1.216	0.000
H7	1.078	2.550	0.000
H8	2.095	1.013	0.000
H9	-1.078	-2.550	0.000
H10	-2.095	-1.013	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4552	1.3417	2.4667	1.0846	2.1712	2.1175	2.1147	3.4506	2.7243
C2	1.4552		2.4667	1.3417	2.1712	1.0846	3.4506	2.7243	2.1175	2.1147
C3	1.3417	2.4667		3.6948	2.1006	2.6917	1.0791	1.0811	4.5818	4.0610
C4	2.4667	1.3417	3.6948		2.6917	2.1006	4.5818	4.0610	1.0791	1.0811
H5	1.0846	2.1712	2.1006	2.6917		3.1086	2.4431	3.0706	3.7676	2.4976
H6	2.1712	1.0846	2.6917	2.1006	3.1086		3.7676	2.4976	2.4431	3.0706
H7	2.1175	3.4506	1.0791	4.5818	2.4431	3.7676		1.8434	5.5375	4.7716
H8	2.1147	2.7243	1.0811	4.0610	3.0706	2.4976	1.8434		4.7716	4.6551
H9	3.4506	2.1175	4.5818	1.0791	3.7676	2.4431	5.5375	4.7716		1.8434
H10	2.7243	2.1147	4.0610	1.0811	2.4976	3.0706	4.7716	4.6551	1.8434

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	123.697		C1	C2	H6	116.740
C1	C3	H7	121.644		C1	C3	H8	121.203
C2	C1	C3	123.697		C2	C1	H5	116.740
C2	C4	H9	121.644		C2	C4	H10	121.203
C3	C1	H5	119.563		C4	C2	H6	119.563
H7	C3	H8	117.153		H9	C4	H10	117.153

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-155.486782
Energy at 298.15K	-155.492170
HF Energy	-154.924314
Nuclear repulsion energy	105.064793

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/6-31G**

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	3348	3129	4.87
2	A	3253	3040	3.32
3	A	3240	3028	18.80
4	A	1717	1605	1.24
5	A	1513	1414	6.15
6	A	1366	1277	0.00
7	A	1093	1021	0.05
8	A	1025	958	3.20
9	A	932	871	5.65
10	A	916	856	0.68
11	A	761	711	4.01
12	A	276	258	0.00
13	A	188	175	0.03
14	B	3346	3127	19.26
15	B	3246	3033	8.60
16	B	3234	3022	8.03
17	B	1722	1609	1.57
18	B	1478	1381	0.55
19	B	1333	1246	0.57
20	B	1123	1049	3.27
21	B	1047	979	32.05
22	B	933	872	61.12
23	B	629	588	5.84
24	B	471	440	9.11

Unscaled Zero Point Vibrational Energy (zpe) 19095.3 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 17842.7 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 MP2=FULL/6-31G**

A	B	C
0.70736	0.19022	0.15455

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	0.724	0.558
C2	-0.117	-0.724	0.558
C3	-0.117	1.522	-0.494
C4	0.117	-1.522	-0.494
H5	0.486	1.163	1.478
H6	-0.486	-1.163	1.478
H7	0.092	2.580	-0.455
H8	-0.535	1.131	-1.410
H9	-0.092	-2.580	-0.455
H10	0.535	-1.131	-1.410

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4669	1.3407	2.4801	1.0840	2.1839	2.1149	2.1129	3.4625	2.7366
C2	1.4669		2.4801	1.3407	2.1839	1.0840	3.4625	2.7366	2.1149	2.1129
C3	1.3407	2.4801		3.0528	2.0932	3.3513	1.0794	1.0806	4.1023	2.8814
C4	2.4801	1.3407	3.0528		3.3513	2.0932	4.1023	2.8814	1.0794	1.0806
H5	1.0840	2.1839	2.0932	3.3513		2.5199	2.4298	3.0637	4.2522	3.6884
H6	2.1839	1.0840	3.3513	2.0932	2.5199		4.2522	3.6884	2.4298	3.0637
H7	2.1149	3.4625	1.0794	4.1023	2.4298	4.2522		1.8454	5.1636	3.8573
H8	2.1129	2.7366	1.0806	2.8814	3.0637	3.6884	1.8454		3.8573	2.5025
H9	3.4625	2.1149	4.1023	1.0794	4.2522	2.4298	5.1636	3.8573		1.8454
H10	2.7366	2.1129	2.8814	1.0806	3.6884	3.0637	3.8573	2.5025	1.8454

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	124.034		C1	C2	H6	116.971
C1	C3	H7	121.455		C1	C3	H8	121.158
C2	C1	C3	124.034		C2	C1	H5	116.971
C2	C4	H9	121.455		C2	C4	H10	121.158
C3	C1	H5	118.987		C4	C2	H6	118.987
H7	C3	H8	117.382		H9	C4	H10	117.382

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability