All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at MP4=FULL/cc-pVDZ

	hartrees
Energy at 0K	-157.988303
Energy at 298.15K	-157.998948
HF Energy	-157.308823
Nuclear repulsion energy	129.778995

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 MP4=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	119	115
	Au	231	223
	Bu	255	246
	Bg	270	261
	Ag	425	410
	Au	736	710
	Bg	806	778
	Ag	855	825
	Au	954	921
	Bu	976	942
	Bu	1045	1008
	Ag	1096	1058
	Ag	1173	1132
	Bg	1208	1166
	Au	1285	1240
	Bu	1312	1266
	Bg	1326	1279
	Ag	1397	1349
	Bu	1412	1362
	Ag	1417	1368
	Ag	1479	1427
	Bu	1484	1432
	Bg	1492	1440
	Au	1493	1441
	Ag	1499	1446
	Bu	1502	1450
	Ag	3034	2928
	Bu	3039	2933
	Bu	3047	2941
	Ag	3049	2943
	Bg	3071	2964
	Au	3092	2984
	Bg	3133	3024
	Au	3136	3026
	Ag	3139	3029
	Bu	3139	3030

Unscaled Zero Point Vibrational Energy (zpe) 29061.8 cm^-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 28047.5 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 MP4=FULL/cc-pVDZ

A	B	C
0.77001	0.12012	0.11279

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

Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	0.640	0.000
C2	0.424	-0.640	0.000
C3	0.424	1.918	0.000
C4	-0.424	-1.918	0.000
H5	-1.090	0.634	0.887
H6	-1.090	0.634	-0.887
H7	1.090	-0.634	0.887
H8	1.090	-0.634	-0.887
H9	-0.208	2.824	0.000
H10	1.076	1.959	0.893
H11	1.076	1.959	-0.893
H12	0.208	-2.824	0.000
H13	-1.076	-1.959	0.893
H14	-1.076	-1.959	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5348	1.5340	2.5579	1.1090	1.1090	2.1678	2.1678	2.1952	2.1880	2.1880	3.5213	2.8244	2.8244
C2	1.5348		2.5579	1.5340	2.1678	2.1678	1.1090	1.1090	3.5213	2.8244	2.8244	2.1952	2.1880	2.1880
C3	1.5340	2.5579		3.9289	2.1741	2.1741	2.7826	2.7826	1.1049	1.1061	1.1061	4.7474	4.2522	4.2522
C4	2.5579	1.5340	3.9289		2.7826	2.7826	2.1741	2.1741	4.7474	4.2522	4.2522	1.1049	1.1061	1.1061
H5	1.1090	2.1678	2.1741	2.7826		1.7737	2.5213	3.0827	2.5222	2.5388	3.1004	3.7988	2.5933	3.1452
H6	1.1090	2.1678	2.1741	2.7826	1.7737		3.0827	2.5213	2.5222	3.1004	2.5388	3.7988	3.1452	2.5933
H7	2.1678	1.1090	2.7826	2.1741	2.5213	3.0827		1.7737	3.7988	2.5933	3.1452	2.5222	2.5388	3.1004
H8	2.1678	1.1090	2.7826	2.1741	3.0827	2.5213	1.7737		3.7988	3.1452	2.5933	2.5222	3.1004	2.5388
H9	2.1952	3.5213	1.1049	4.7474	2.5222	2.5222	3.7988	3.7988		1.7871	1.7871	5.6640	4.9430	4.9430
H10	2.1880	2.8244	1.1061	4.2522	2.5388	3.1004	2.5933	3.1452	1.7871		1.7856	4.9430	4.4704	4.8138
H11	2.1880	2.8244	1.1061	4.2522	3.1004	2.5388	3.1452	2.5933	1.7871	1.7856		4.9430	4.8138	4.4704
H12	3.5213	2.1952	4.7474	1.1049	3.7988	3.7988	2.5222	2.5222	5.6640	4.9430	4.9430		1.7871	1.7871
H13	2.8244	2.1880	4.2522	1.1061	2.5933	3.1452	2.5388	3.1004	4.9430	4.4704	4.8138	1.7871		1.7856
H14	2.8244	2.1880	4.2522	1.1061	3.1452	2.5933	3.1004	2.5388	4.9430	4.8138	4.4704	1.7871	1.7856

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.919		C1	C2	H7	109.103
C1	C2	H8	109.103		C1	C3	H9	111.549
C1	C3	H11	110.896		C1	C3	H12	30.947
C2	C1	C3	112.919		C2	C1	H5	109.103
C2	C1	H6	109.103		C2	C4	H10	17.278
C2	C4	H13	110.896		C2	C4	H14	110.896
C3	C1	H5	109.643		C3	C1	H6	109.643
C4	C2	H7	109.643		C4	C2	H8	109.643
H5	C1	H6	106.205		H7	C2	H8	106.205
H9	C3	H11	107.852		H9	C3	H12	142.496
H10	C4	H13	94.145		H10	C4	H14	114.281
H11	C3	H12	93.668		H13	C4	H14	107.633

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP4=FULL/cc-pVDZ

	hartrees
Energy at 0K	-157.987226
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 MP4=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	3148	3038
2	A	3134	3025
3	A	3085	2977
4	A	3052	2945
5	A	3041	2935
6	A	1505	1452
7	A	1498	1445
8	A	1480	1428
9	A	1411	1362
10	A	1385	1337
11	A	1309	1264
12	A	1196	1154
13	A	1114	1075
14	A	992	958
15	A	845	816
16	A	800	772
17	A	324	313
18	A	273	263
19	A	110	106
20	B	3141	3031
21	B	3135	3026
22	B	3090	2982
23	B	3049	2943
24	B	3037	2931
25	B	1498	1446
26	B	1491	1439
27	B	1475	1423
28	B	1417	1367
29	B	1362	1315
30	B	1285	1240
31	B	1156	1116
32	B	987	952
33	B	962	929
34	B	747	721
35	B	433	418
36	B	222	215

Unscaled Zero Point Vibrational Energy (zpe) 29094.0 cm^-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 28078.6 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 MP4=FULL/cc-pVDZ

A	B	C
0.77001	0.12012	0.11279

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

Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability