All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-155.679298
Energy at 298.15K	-155.689796
HF Energy	-155.463420
Nuclear repulsion energy	128.556097

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/STO-3G

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	106	0.00
	Au	219	195	0.00
	Bg	254	226	0.00
	Bu	274	244	0.12
	Ag	446	397	0.00
	Au	800	711	3.79
	Bg	901	801	0.00
	Ag	944	839	0.00
	Au	1078	958	0.95
	Bu	1093	971	3.35
	Bu	1149	1021	0.58
	Ag	1189	1057	0.00
	Ag	1298	1154	0.00
	Bg	1359	1208	0.00
	Au	1441	1281	0.01
	Bg	1478	1313	0.00
	Bu	1481	1317	16.45
	Ag	1591	1415	0.00
	Bu	1623	1443	1.00
	Ag	1630	1449	0.00
	Ag	1715	1524	0.00
	Bu	1728	1536	0.63
	Au	1737	1544	2.77
	Bg	1738	1545	0.00
	Ag	1746	1552	0.00
	Bu	1748	1553	0.41
	Ag	3374	2999	0.00
	Bu	3374	2999	7.55
	Ag	3402	3024	0.00
	Bu	3406	3028	11.62
	Bg	3510	3120	0.00
	Au	3521	3130	8.03
	Ag	3554	3159	0.00
	Bu	3554	3159	7.32
	Bg	3555	3160	0.00
	Au	3555	3160	10.62

Unscaled Zero Point Vibrational Energy (zpe) 32792.5 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 29149.2 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=FULL/STO-3G

A	B	C
0.75510	0.11723	0.10997

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.435	0.650	0.000
C2	0.435	-0.650	0.000
C3	0.435	1.944	0.000
C4	-0.435	-1.944	0.000
H5	-1.092	0.649	0.890
H6	-1.092	0.649	-0.890
H7	1.092	-0.649	0.890
H8	1.092	-0.649	-0.890
H9	-0.204	2.844	0.000
H10	1.081	1.980	0.893
H11	1.081	1.980	-0.893
H12	0.204	-2.844	0.000
H13	-1.081	-1.980	0.893
H14	-1.081	-1.980	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5635	1.5592	2.5936	1.1065	1.1065	2.1931	2.1931	2.2063	2.2058	2.2058	3.5514	2.8514	2.8514
C2	1.5635		2.5936	1.5592	2.1931	2.1931	1.1065	1.1065	3.5514	2.8514	2.8514	2.2063	2.2058	2.2058
C3	1.5592	2.5936		3.9839	2.1910	2.1910	2.8191	2.8191	1.1034	1.1033	1.1033	4.7933	4.3003	4.3003
C4	2.5936	1.5592	3.9839		2.8191	2.8191	2.1910	2.1910	4.7933	4.3003	4.3003	1.1034	1.1033	1.1033
H5	1.1065	2.1931	2.1910	2.8191		1.7806	2.5403	3.1022	2.5297	2.5483	3.1105	3.8302	2.6288	3.1767
H6	1.1065	2.1931	2.1910	2.8191	1.7806		3.1022	2.5403	2.5297	3.1105	2.5483	3.8302	3.1767	2.6288
H7	2.1931	1.1065	2.8191	2.1910	2.5403	3.1022		1.7806	3.8302	2.6288	3.1767	2.5297	2.5483	3.1105
H8	2.1931	1.1065	2.8191	2.1910	3.1022	2.5403	1.7806		3.8302	3.1767	2.6288	2.5297	3.1105	2.5483
H9	2.2063	3.5514	1.1034	4.7933	2.5297	2.5297	3.8302	3.8302		1.7876	1.7876	5.7022	4.9836	4.9836
H10	2.2058	2.8514	1.1033	4.3003	2.5483	3.1105	2.6288	3.1767	1.7876		1.7867	4.9836	4.5117	4.8526
H11	2.2058	2.8514	1.1033	4.3003	3.1105	2.5483	3.1767	2.6288	1.7876	1.7867		4.9836	4.8526	4.5117
H12	3.5514	2.2063	4.7933	1.1034	3.8302	3.8302	2.5297	2.5297	5.7022	4.9836	4.9836		1.7876	1.7876
H13	2.8514	2.2058	4.3003	1.1033	2.6288	3.1767	2.5483	3.1105	4.9836	4.5117	4.8526	1.7876		1.7867
H14	2.8514	2.2058	4.3003	1.1033	3.1767	2.6288	3.1105	2.5483	4.9836	4.8526	4.5117	1.7876	1.7867

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.316		C1	C2	H7	109.249
C1	C2	H8	109.249		C1	C3	H9	110.749
C1	C3	H11	110.720		C1	C3	H12	31.132
C2	C1	C3	112.316		C2	C1	H5	109.249
C2	C1	H6	109.249		C2	C4	H10	17.448
C2	C4	H13	110.720		C2	C4	H14	110.720
C3	C1	H5	109.377		C3	C1	H6	109.377
C4	C2	H7	109.377		C4	C2	H8	109.377
H5	C1	H6	107.136		H7	C2	H8	107.136
H9	C3	H11	108.210		H9	C3	H12	141.881
H10	C4	H13	93.903		H10	C4	H14	113.859
H11	C3	H12	93.484		H13	C4	H14	108.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-155.678149
Energy at 298.15K
Nuclear repulsion energy	130.327572

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/STO-3G

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	3561	3165	3.48
2	A	3553	3158	0.05
3	A	3510	3120	2.74
4	A	3403	3025	6.45
5	A	3377	3002	3.20
6	A	1749	1555	0.03
7	A	1743	1549	0.76
8	A	1723	1532	0.27
9	A	1628	1447	0.06
10	A	1575	1400	1.45
11	A	1458	1296	0.18
12	A	1341	1192	0.08
13	A	1213	1078	0.05
14	A	1117	993	0.30
15	A	934	830	0.07
16	A	879	781	1.52
17	A	330	294	0.07
18	A	257	229	0.01
19	A	110	97	0.00
20	B	3558	3162	5.98
21	B	3553	3158	7.52
22	B	3516	3125	6.30
23	B	3401	3023	5.78
24	B	3375	3000	3.30
25	B	1744	1551	0.93
26	B	1737	1544	1.71
27	B	1716	1525	0.05
28	B	1629	1448	0.27
29	B	1545	1373	17.47
30	B	1437	1278	0.60
31	B	1288	1145	2.33
32	B	1092	971	0.70
33	B	1080	960	1.83
34	B	834	741	3.45
35	B	459	408	0.33
36	B	213	190	0.01

Unscaled Zero Point Vibrational Energy (zpe) 32817.3 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 29171.3 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/STO-3G

A	B	C
0.75510	0.11723	0.10997

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability