All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at CCSD/cc-pVDZ

	hartrees
Energy at 0K	-157.962013
Energy at 298.15K	-157.972687
HF Energy	-157.308836
Nuclear repulsion energy	129.758298

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 CCSD/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	122	116	0.00
	Au	233	220	0.00
	Bu	258	245	0.01
	Bg	270	256	0.00
	Ag	428	406	0.00
	Au	740	701	1.96
	Bg	812	769	0.00
	Ag	859	814	0.00
	Au	960	910	0.71
	Bu	982	931	3.11
	Bu	1049	994	0.10
	Ag	1100	1042	0.00
	Ag	1181	1119	0.00
	Bg	1217	1153	0.00
	Au	1293	1225	0.19
	Bu	1323	1253	5.86
	Bg	1334	1263	0.00
	Ag	1408	1334	0.00
	Bu	1422	1347	1.86
	Ag	1430	1354	0.00
	Ag	1487	1409	0.00
	Bu	1490	1412	1.35
	Bg	1497	1418	0.00
	Au	1498	1419	10.99
	Ag	1505	1425	0.00
	Bu	1509	1430	4.58
	Ag	3041	2881	0.00
	Bu	3046	2886	72.33
	Bu	3052	2891	51.57
	Ag	3054	2893	0.00
	Bg	3073	2911	0.00
	Au	3094	2931	27.57
	Bg	3131	2966	0.00
	Au	3134	2969	104.76
	Ag	3137	2972	0.00
	Bu	3138	2972	73.69

Unscaled Zero Point Vibrational Energy (zpe) 29152.6 cm^-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 27616.2 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 CCSD/cc-pVDZ

A	B	C
0.77009	0.12005	0.11272

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

Geometric Data calculated at CCSD/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	1.919	0.000
C4	-0.424	-1.919	0.000
H5	-1.089	0.635	0.887
H6	-1.089	0.635	-0.887
H7	1.089	-0.635	0.887
H8	1.089	-0.635	-0.887
H9	-0.209	2.824	0.000
H10	1.076	1.961	0.893
H11	1.076	1.961	-0.893
H12	0.209	-2.824	0.000
H13	-1.076	-1.961	0.893
H14	-1.076	-1.961	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5352	1.5342	2.5587	1.1087	1.1087	2.1683	2.1683	2.1949	2.1886	2.1886	3.5217	2.8259	2.8259
C2	1.5352		2.5587	1.5342	2.1683	2.1683	1.1087	1.1087	3.5217	2.8259	2.8259	2.1949	2.1886	2.1886
C3	1.5342	2.5587		3.9300	2.1736	2.1736	2.7839	2.7839	1.1049	1.1062	1.1062	4.7480	4.2540	4.2540
C4	2.5587	1.5342	3.9300		2.7839	2.7839	2.1736	2.1736	4.7480	4.2540	4.2540	1.1049	1.1062	1.1062
H5	1.1087	2.1683	2.1736	2.7839		1.7733	2.5218	3.0829	2.5209	2.5387	3.1003	3.7999	2.5957	3.1471
H6	1.1087	2.1683	2.1736	2.7839	1.7733		3.0829	2.5218	2.5209	3.1003	2.5387	3.7999	3.1471	2.5957
H7	2.1683	1.1087	2.7839	2.1736	2.5218	3.0829		1.7733	3.7999	2.5957	3.1471	2.5209	2.5387	3.1003
H8	2.1683	1.1087	2.7839	2.1736	3.0829	2.5218	1.7733		3.7999	3.1471	2.5957	2.5209	3.1003	2.5387
H9	2.1949	3.5217	1.1049	4.7480	2.5209	2.5209	3.7999	3.7999		1.7871	1.7871	5.6642	4.9443	4.9443
H10	2.1886	2.8259	1.1062	4.2540	2.5387	3.1003	2.5957	3.1471	1.7871		1.7857	4.9443	4.4728	4.8161
H11	2.1886	2.8259	1.1062	4.2540	3.1003	2.5387	3.1471	2.5957	1.7871	1.7857		4.9443	4.8161	4.4728
H12	3.5217	2.1949	4.7480	1.1049	3.7999	3.7999	2.5209	2.5209	5.6642	4.9443	4.9443		1.7871	1.7871
H13	2.8259	2.1886	4.2540	1.1062	2.5957	3.1471	2.5387	3.1003	4.9443	4.4728	4.8161	1.7871		1.7857
H14	2.8259	2.1886	4.2540	1.1062	3.1471	2.5957	3.1003	2.5387	4.9443	4.8161	4.4728	1.7871	1.7857

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.943		C1	C2	H7	109.126
C1	C2	H8	109.126		C1	C3	H9	111.506
C1	C3	H11	110.927		C1	C3	H12	30.949
C2	C1	C3	112.943		C2	C1	H5	109.126
C2	C1	H6	109.126		C2	C4	H10	17.276
C2	C4	H13	110.927		C2	C4	H14	110.927
C3	C1	H5	109.603		C3	C1	H6	109.603
C4	C2	H7	109.603		C4	C2	H8	109.603
H5	C1	H6	106.214		H7	C2	H8	106.214
H9	C3	H11	107.843		H9	C3	H12	142.455
H10	C4	H13	94.181		H10	C4	H14	114.312
H11	C3	H12	93.703		H13	C4	H14	107.632

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD/cc-pVDZ

	hartrees
Energy at 0K	-157.960869
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 CCSD/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	3147	2981	34.28
2	A	3132	2967	0.91
3	A	3087	2924	26.77
4	A	3057	2896	11.76
5	A	3047	2887	36.12
6	A	1510	1430	0.22
7	A	1504	1425	3.76
8	A	1487	1409	0.14
9	A	1422	1347	1.62
10	A	1397	1323	0.33
11	A	1318	1249	0.19
12	A	1204	1141	0.05
13	A	1119	1060	0.05
14	A	1000	947	0.20
15	A	849	804	0.01
16	A	804	761	1.02
17	A	326	309	0.00
18	A	273	259	0.02
19	A	113	107	0.01
20	B	3139	2973	52.31
21	B	3133	2968	80.96
22	B	3092	2929	30.05
23	B	3054	2893	23.77
24	B	3043	2883	30.80
25	B	1504	1425	7.50
26	B	1497	1418	6.31
27	B	1483	1404	0.30
28	B	1428	1353	4.98
29	B	1374	1302	4.11
30	B	1293	1224	0.57
31	B	1164	1103	1.61
32	B	991	939	1.00
33	B	969	918	1.25
34	B	752	712	2.22
35	B	436	413	0.18
36	B	222	210	0.04

Unscaled Zero Point Vibrational Energy (zpe) 29184.4 cm^-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 27646.4 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 CCSD/cc-pVDZ

A	B	C
0.77009	0.12005	0.11272

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

Geometric Data calculated at CCSD/cc-pVDZ

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability