All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-157.898981
Energy at 298.15K	-157.909671
HF Energy	-157.309249
Nuclear repulsion energy	130.100566

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/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	124	119	0.00
	Au	237	226	0.00
	Bu	257	245	0.03
	Bg	276	263	0.00
	Ag	428	408	0.00
	Au	743	708	2.75
	Bg	812	773	0.00
	Ag	863	822	0.00
	Au	959	913	0.99
	Bu	980	934	4.54
	Bu	1056	1006	0.13
	Ag	1107	1054	0.00
	Ag	1180	1124	0.00
	Bg	1212	1154	0.00
	Au	1290	1229	0.14
	Bu	1313	1251	4.76
	Bg	1333	1269	0.00
	Ag	1398	1331	0.00
	Bu	1412	1345	2.90
	Ag	1416	1348	0.00
	Ag	1482	1412	0.00
	Bu	1488	1417	1.06
	Bg	1496	1425	0.00
	Au	1498	1427	13.09
	Ag	1504	1432	0.00
	Bu	1506	1434	6.41
	Ag	3067	2921	0.00
	Bu	3073	2927	60.30
	Bu	3076	2930	53.99
	Ag	3078	2931	0.00
	Bg	3111	2963	0.00
	Au	3131	2983	28.25
	Bg	3172	3021	0.00
	Au	3174	3023	80.40
	Ag	3176	3025	0.00
	Bu	3177	3026	58.23

Unscaled Zero Point Vibrational Energy (zpe) 29300.9 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 27909.1 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/cc-pVDZ

A	B	C
0.77306	0.12080	0.11341

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.638	0.000
C2	0.423	-0.638	0.000
C3	0.423	1.913	0.000
C4	-0.423	-1.913	0.000
H5	-1.087	0.631	0.885
H6	-1.087	0.631	-0.885
H7	1.087	-0.631	0.885
H8	1.087	-0.631	-0.885
H9	-0.205	2.818	0.000
H10	1.074	1.952	0.891
H11	1.074	1.952	-0.891
H12	0.205	-2.818	0.000
H13	-1.074	-1.952	0.891
H14	-1.074	-1.952	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5310	1.5303	2.5504	1.1066	1.1066	2.1625	2.1625	2.1914	2.1824	2.1824	3.5129	2.8153	2.8153
C2	1.5310		2.5504	1.5303	2.1625	2.1625	1.1066	1.1066	3.5129	2.8153	2.8153	2.1914	2.1824	2.1824
C3	1.5303	2.5504		3.9178	2.1696	2.1696	2.7742	2.7742	1.1026	1.1037	1.1037	4.7360	4.2395	4.2395
C4	2.5504	1.5303	3.9178		2.7742	2.7742	2.1696	2.1696	4.7360	4.2395	4.2395	1.1026	1.1037	1.1037
H5	1.1066	2.1625	2.1696	2.7742		1.7702	2.5148	3.0753	2.5188	2.5330	3.0935	3.7888	2.5838	3.1353
H6	1.1066	2.1625	2.1696	2.7742	1.7702		3.0753	2.5148	2.5188	3.0935	2.5330	3.7888	3.1353	2.5838
H7	2.1625	1.1066	2.7742	2.1696	2.5148	3.0753		1.7702	3.7888	2.5838	3.1353	2.5188	2.5330	3.0935
H8	2.1625	1.1066	2.7742	2.1696	3.0753	2.5148	1.7702		3.7888	3.1353	2.5838	2.5188	3.0935	2.5330
H9	2.1914	3.5129	1.1026	4.7360	2.5188	2.5188	3.7888	3.7888		1.7831	1.7831	5.6517	4.9303	4.9303
H10	2.1824	2.8153	1.1037	4.2395	2.5330	3.0935	2.5838	3.1353	1.7831		1.7816	4.9303	4.4565	4.7994
H11	2.1824	2.8153	1.1037	4.2395	3.0935	2.5330	3.1353	2.5838	1.7831	1.7816		4.9303	4.7994	4.4565
H12	3.5129	2.1914	4.7360	1.1026	3.7888	3.7888	2.5188	2.5188	5.6517	4.9303	4.9303		1.7831	1.7831
H13	2.8153	2.1824	4.2395	1.1037	2.5838	3.1353	2.5330	3.0935	4.9303	4.4565	4.7994	1.7831		1.7816
H14	2.8153	2.1824	4.2395	1.1037	3.1353	2.5838	3.0935	2.5330	4.9303	4.7994	4.4565	1.7831	1.7816

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.841		C1	C2	H7	109.085
C1	C2	H8	109.085		C1	C3	H9	111.646
C1	C3	H11	110.861		C1	C3	H12	30.952
C2	C1	C3	112.841		C2	C1	H5	109.085
C2	C1	H6	109.085		C2	C4	H10	17.290
C2	C4	H13	110.861		C2	C4	H14	110.861
C3	C1	H5	109.689		C3	C1	H6	109.689
C4	C2	H7	109.689		C4	C2	H8	109.689
H5	C1	H6	106.233		H7	C2	H8	106.233
H9	C3	H11	107.843		H9	C3	H12	142.597
H10	C4	H13	94.096		H10	C4	H14	114.242
H11	C3	H12	93.621		H13	C4	H14	107.624

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-157.897955
Energy at 298.15K
Nuclear repulsion energy	131.990348

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/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	3186	3035	25.97
2	A	3172	3021	0.46
3	A	3122	2974	21.59
4	A	3081	2934	14.73
5	A	3073	2927	32.09
6	A	1510	1438	0.76
7	A	1501	1430	4.09
8	A	1483	1413	0.01
9	A	1411	1344	2.37
10	A	1386	1320	0.29
11	A	1317	1254	0.23
12	A	1200	1143	0.03
13	A	1126	1072	0.06
14	A	998	951	0.16
15	A	854	813	0.04
16	A	806	768	1.37
17	A	328	313	0.01
18	A	278	265	0.03
19	A	116	110	0.01
20	B	3179	3028	40.93
21	B	3172	3022	62.62
22	B	3129	2980	27.88
23	B	3078	2932	22.10
24	B	3070	2924	28.93
25	B	1502	1431	8.37
26	B	1496	1425	8.50
27	B	1477	1407	0.42
28	B	1417	1350	5.79
29	B	1365	1300	3.04
30	B	1290	1229	0.63
31	B	1161	1106	2.00
32	B	997	950	1.39
33	B	967	921	1.80
34	B	752	716	3.10
35	B	436	416	0.32
36	B	225	215	0.05

Unscaled Zero Point Vibrational Energy (zpe) 29329.9 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 27936.7 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/cc-pVDZ

A	B	C
0.77306	0.12080	0.11341

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability