All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-28.034555
Energy at 298.15K	-28.045120
HF Energy	-27.702215
Nuclear repulsion energy	75.525295

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/CEP-31G

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
	Au	117	113	0.00
	Au	212	205	0.00
	Bg	239	231	0.00
	Bu	251	242	0.08
	Ag	418	404	0.00
	Au	748	723	5.38
	Bg	830	802	0.00
	Ag	844	815	0.00
	Au	986	952	1.61
	Bu	990	957	9.53
	Bu	1026	991	0.77
	Ag	1085	1049	0.00
	Ag	1193	1153	0.00
	Bg	1243	1202	0.00
	Au	1308	1264	0.04
	Bg	1344	1299	0.00
	Bu	1357	1311	1.70
	Ag	1424	1376	0.00
	Ag	1450	1401	0.00
	Bu	1450	1402	9.42
	Ag	1517	1466	0.00
	Bu	1518	1467	0.98
	Au	1527	1476	15.59
	Bg	1527	1476	0.00
	Ag	1530	1479	0.00
	Bu	1534	1483	11.28
	Ag	3021	2919	0.00
	Bu	3021	2920	112.09
	Ag	3029	2927	0.00
	Bu	3032	2930	86.07
	Bg	3077	2974	0.00
	Au	3096	2992	20.77
	Bg	3122	3017	0.00
	Ag	3123	3017	0.00
	Bu	3124	3019	146.50
	Au	3129	3024	238.11

Unscaled Zero Point Vibrational Energy (zpe) 29222.2 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 28237.4 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/CEP-31G

A	B	C
0.74734	0.11550	0.10841

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.436	0.653	0.000
C2	0.436	-0.653	0.000
C3	0.436	1.959	0.000
C4	-0.436	-1.959	0.000
H5	-1.099	0.646	0.896
H6	-1.099	0.646	-0.896
H7	1.099	-0.646	0.896
H8	1.099	-0.646	-0.896
H9	-0.202	2.870	0.000
H10	1.089	1.994	0.900
H11	1.089	1.994	-0.900
H12	0.202	-2.870	0.000
H13	-1.089	-1.994	0.900
H14	-1.089	-1.994	-0.900

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5699	1.5704	2.6118	1.1153	1.1153	2.2016	2.2016	2.2291	2.2215	2.2215	3.5798	2.8710	2.8710
C2	1.5699		2.6118	1.5704	2.2016	2.2016	1.1153	1.1153	3.5798	2.8710	2.8710	2.2291	2.2215	2.2215
C3	1.5704	2.6118		4.0138	2.2102	2.2102	2.8335	2.8335	1.1120	1.1126	1.1126	4.8343	4.3316	4.3316
C4	2.6118	1.5704	4.0138		2.8335	2.8335	2.2102	2.2102	4.8343	4.3316	4.3316	1.1120	1.1126	1.1126
H5	1.1153	2.2016	2.2102	2.8335		1.7928	2.5500	3.1172	2.5600	2.5707	3.1360	3.8543	2.6398	3.1930
H6	1.1153	2.2016	2.2102	2.8335	1.7928		3.1172	2.5500	2.5600	3.1360	2.5707	3.8543	3.1930	2.6398
H7	2.2016	1.1153	2.8335	2.2102	2.5500	3.1172		1.7928	3.8543	2.6398	3.1930	2.5600	2.5707	3.1360
H8	2.2016	1.1153	2.8335	2.2102	3.1172	2.5500	1.7928		3.8543	3.1930	2.6398	2.5600	3.1360	2.5707
H9	2.2291	3.5798	1.1120	4.8343	2.5600	2.5600	3.8543	3.8543		1.8013	1.8013	5.7535	5.0251	5.0251
H10	2.2215	2.8710	1.1126	4.3316	2.5707	3.1360	2.6398	3.1930	1.8013		1.7995	5.0251	4.5444	4.8878
H11	2.2215	2.8710	1.1126	4.3316	3.1360	2.5707	3.1930	2.6398	1.8013	1.7995		5.0251	4.8878	4.5444
H12	3.5798	2.2291	4.8343	1.1120	3.8543	3.8543	2.5600	2.5600	5.7535	5.0251	5.0251		1.8013	1.8013
H13	2.8710	2.2215	4.3316	1.1126	2.6398	3.1930	2.5707	3.1360	5.0251	4.5444	4.8878	1.8013		1.7995
H14	2.8710	2.2215	4.3316	1.1126	3.1930	2.6398	3.1360	2.5707	5.0251	4.8878	4.5444	1.8013	1.7995

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.552		C1	C2	H7	108.972
C1	C2	H8	108.972		C1	C3	H9	111.258
C1	C3	H11	110.625		C1	C3	H12	30.949
C2	C1	C3	112.552		C2	C1	H5	108.972
C2	C1	H6	108.972		C2	C4	H10	17.339
C2	C4	H13	110.625		C2	C4	H14	110.625
C3	C1	H5	109.603		C3	C1	H6	109.603
C4	C2	H7	109.603		C4	C2	H8	109.603
H5	C1	H6	106.978		H7	C2	H8	106.978
H9	C3	H11	108.139		H9	C3	H12	142.207
H10	C4	H13	93.875		H10	C4	H14	113.800
H11	C3	H12	93.430		H13	C4	H14	107.939

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-28.033467
Energy at 298.15K
Nuclear repulsion energy	76.569257

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/CEP-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	3135	3029	73.70
2	A	3121	3016	0.04
3	A	3086	2982	28.07
4	A	3034	2931	14.28
5	A	3026	2924	76.25
6	A	1538	1486	1.53
7	A	1529	1477	5.25
8	A	1512	1461	0.02
9	A	1453	1404	5.63
10	A	1402	1355	0.30
11	A	1325	1281	0.68
12	A	1228	1187	0.07
13	A	1111	1074	0.17
14	A	1005	971	0.42
15	A	841	813	0.50
16	A	806	779	1.99
17	A	310	300	0.03
18	A	262	253	0.03
19	A	93	90	0.00
20	B	3128	3022	150.38
21	B	3123	3018	135.46
22	B	3093	2988	32.13
23	B	3027	2925	49.47
24	B	3022	2920	40.85
25	B	1531	1480	10.86
26	B	1524	1473	11.09
27	B	1510	1460	0.68
28	B	1448	1400	6.52
29	B	1409	1361	1.45
30	B	1306	1262	0.20
31	B	1179	1139	2.99
32	B	989	955	4.41
33	B	973	941	2.28
34	B	759	733	5.45
35	B	428	414	0.45
36	B	195	189	0.01

Unscaled Zero Point Vibrational Energy (zpe) 29229.2 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 28244.2 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 MP2/CEP-31G

A	B	C
0.74734	0.11550	0.10841

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability