All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at MP3=FULL/cc-pVDZ

	hartrees
Energy at 0K	-157.964334
Energy at 298.15K	-157.975024
HF Energy	-157.309282
Nuclear repulsion energy	129.961864

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 MP3=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
	Au	123	116	0.00
	Au	233	220	0.00
	Bu	258	243	0.02
	Bg	272	255	0.00
	Ag	430	404	0.00
	Au	743	698	2.25
	Bg	815	766	0.00
	Ag	863	812	0.00
	Au	964	906	0.82
	Bu	986	927	3.52
	Bu	1055	992	0.10
	Ag	1106	1040	0.00
	Ag	1185	1114	0.00
	Bg	1220	1147	0.00
	Au	1298	1220	0.17
	Bu	1327	1248	5.38
	Bg	1339	1260	0.00
	Ag	1413	1328	0.00
	Bu	1426	1341	2.50
	Ag	1435	1349	0.00
	Ag	1492	1403	0.00
	Bu	1496	1407	1.45
	Bg	1503	1413	0.00
	Au	1504	1414	12.01
	Ag	1511	1421	0.00
	Bu	1515	1425	5.38
	Ag	3072	2889	0.00
	Bu	3078	2894	69.38
	Bu	3082	2898	49.33
	Ag	3084	2900	0.00
	Bg	3107	2921	0.00
	Au	3127	2941	27.72
	Bg	3164	2975	0.00
	Au	3167	2978	96.94
	Ag	3171	2982	0.00
	Bu	3172	2983	67.64

Unscaled Zero Point Vibrational Energy (zpe) 29367.1 cm^-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 27613.9 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 MP3=FULL/cc-pVDZ

A	B	C
0.77285	0.12035	0.11300

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

Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	0.639	0.000
C2	0.424	-0.639	0.000
C3	0.424	1.917	0.000
C4	-0.424	-1.917	0.000
H5	-1.087	0.634	0.884
H6	-1.087	0.634	-0.884
H7	1.087	-0.634	0.884
H8	1.087	-0.634	-0.884
H9	-0.208	2.820	0.000
H10	1.074	1.958	0.891
H11	1.074	1.958	-0.891
H12	0.208	-2.820	0.000
H13	-1.074	-1.958	0.891
H14	-1.074	-1.958	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5336	1.5326	2.5558	1.1059	1.1059	2.1646	2.1646	2.1916	2.1850	2.1850	3.5165	2.8217	2.8217
C2	1.5336		2.5558	1.5326	2.1646	2.1646	1.1059	1.1059	3.5165	2.8217	2.8217	2.1916	2.1850	2.1850
C3	1.5326	2.5558		3.9256	2.1704	2.1704	2.7798	2.7798	1.1021	1.1035	1.1035	4.7417	4.2483	4.2483
C4	2.5558	1.5326	3.9256		2.7798	2.7798	2.1704	2.1704	4.7417	4.2483	4.2483	1.1021	1.1035	1.1035
H5	1.1059	2.1646	2.1704	2.7798		1.7689	2.5172	3.0766	2.5172	2.5346	3.0943	3.7933	2.5919	3.1414
H6	1.1059	2.1646	2.1704	2.7798	1.7689		3.0766	2.5172	2.5172	3.0943	2.5346	3.7933	3.1414	2.5919
H7	2.1646	1.1059	2.7798	2.1704	2.5172	3.0766		1.7689	3.7933	2.5919	3.1414	2.5172	2.5346	3.0943
H8	2.1646	1.1059	2.7798	2.1704	3.0766	2.5172	1.7689		3.7933	3.1414	2.5919	2.5172	3.0943	2.5346
H9	2.1916	3.5165	1.1021	4.7417	2.5172	2.5172	3.7933	3.7933		1.7828	1.7828	5.6556	4.9371	4.9371
H10	2.1850	2.8217	1.1035	4.2483	2.5346	3.0943	2.5919	3.1414	1.7828		1.7811	4.9371	4.4663	4.8084
H11	2.1850	2.8217	1.1035	4.2483	3.0943	2.5346	3.1414	2.5919	1.7828	1.7811		4.9371	4.8084	4.4663
H12	3.5165	2.1916	4.7417	1.1021	3.7933	3.7933	2.5172	2.5172	5.6556	4.9371	4.9371		1.7828	1.7828
H13	2.8217	2.1850	4.2483	1.1035	2.5919	3.1414	2.5346	3.0943	4.9371	4.4663	4.8084	1.7828		1.7811
H14	2.8217	2.1850	4.2483	1.1035	3.1414	2.5919	3.0943	2.5346	4.9371	4.8084	4.4663	1.7828	1.7811

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.926		C1	C2	H7	109.114
C1	C2	H8	109.114		C1	C3	H9	111.522
C1	C3	H11	110.916		C1	C3	H12	30.938
C2	C1	C3	112.926		C2	C1	H5	109.114
C2	C1	H6	109.114		C2	C4	H10	17.273
C2	C4	H13	110.916		C2	C4	H14	110.916
C3	C1	H5	109.624		C3	C1	H6	109.624
C4	C2	H7	109.624		C4	C2	H8	109.624
H5	C1	H6	106.217		H7	C2	H8	106.217
H9	C3	H11	107.858		H9	C3	H12	142.460
H10	C4	H13	94.175		H10	C4	H14	114.277
H11	C3	H12	93.690		H13	C4	H14	107.609

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/cc-pVDZ

	hartrees
Energy at 0K	-157.963166
Energy at 298.15K
Nuclear repulsion energy

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 MP3=FULL/cc-pVDZ

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	3179	2990	30.79
2	A	3167	2978	1.78
3	A	3121	2935	25.41
4	A	3087	2902	12.40
5	A	3079	2895	33.41
6	A	1516	1425	0.18
7	A	1510	1420	4.32
8	A	1493	1404	0.12
9	A	1427	1341	2.06
10	A	1402	1318	0.21
11	A	1324	1245	0.22
12	A	1208	1135	0.04
13	A	1125	1058	0.06
14	A	1003	943	0.21
15	A	853	802	0.02
16	A	807	759	1.15
17	A	327	307	0.01
18	A	273	257	0.02
19	A	114	107	0.01
20	B	3172	2983	49.69
21	B	3167	2978	74.13
22	B	3126	2939	27.69
23	B	3084	2900	22.05
24	B	3076	2892	30.76
25	B	1510	1420	8.31
26	B	1502	1413	7.05
27	B	1488	1399	0.34
28	B	1432	1347	5.53
29	B	1378	1296	3.55
30	B	1297	1220	0.57
31	B	1168	1098	1.75
32	B	997	937	1.12
33	B	972	914	1.45
34	B	755	710	2.50
35	B	437	411	0.21
36	B	223	210	0.04

Unscaled Zero Point Vibrational Energy (zpe) 29398.1 cm^-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 27643.1 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 MP3=FULL/cc-pVDZ

A	B	C
0.77285	0.12035	0.11300

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

Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability