All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-157.962544
Energy at 298.15K	-157.973217
HF Energy	-157.308813
Nuclear repulsion energy	129.747575

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 QCISD/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	117	0.00
	Au	232	223	0.00
	Bu	258	248	0.01
	Bg	270	259	0.00
	Ag	428	411	0.00
	Au	739	709	1.94
	Bg	812	779	0.00
	Ag	859	824	0.00
	Au	960	921	0.70
	Bu	982	942	3.08
	Bu	1049	1006	0.11
	Ag	1099	1055	0.00
	Ag	1180	1132	0.00
	Bg	1216	1167	0.00
	Au	1293	1240	0.20
	Bu	1322	1269	5.95
	Bg	1333	1279	0.00
	Ag	1408	1351	0.00
	Bu	1421	1364	1.80
	Ag	1429	1371	0.00
	Ag	1487	1426	0.00
	Bu	1490	1429	1.34
	Bg	1496	1436	0.00
	Au	1498	1437	10.90
	Ag	1504	1443	0.00
	Bu	1509	1448	4.48
	Ag	3039	2916	0.00
	Bu	3044	2920	73.13
	Bu	3049	2926	51.88
	Ag	3052	2928	0.00
	Bg	3071	2947	0.00
	Au	3092	2966	27.87
	Bg	3129	3002	0.00
	Au	3132	3005	105.78
	Ag	3135	3008	0.00
	Bu	3136	3008	74.44

Unscaled Zero Point Vibrational Energy (zpe) 29136.7 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 27953.8 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 QCISD/cc-pVDZ

A	B	C
0.76997	0.12003	0.11270

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

Geometric Data calculated at QCISD/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	2.825	0.000
H10	1.076	1.961	0.893
H11	1.076	1.961	-0.893
H12	0.209	-2.825	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		1.5353	1.5344	2.5589	1.1088	1.1088	2.1684	2.1684	2.1952	2.1888	2.1888	3.5220	2.8262	2.8262
C2	1.5353		2.5589	1.5344	2.1684	2.1684	1.1088	1.1088	3.5220	2.8262	2.8262	2.1952	2.1888	2.1888
C3	1.5344	2.5589		3.9303	2.1737	2.1737	2.7841	2.7841	1.1050	1.1063	1.1063	4.7484	4.2543	4.2543
C4	2.5589	1.5344	3.9303		2.7841	2.7841	2.1737	2.1737	4.7484	4.2543	4.2543	1.1050	1.1063	1.1063
H5	1.1088	2.1684	2.1737	2.7841		1.7735	2.5220	3.0831	2.5211	2.5390	3.1006	3.8002	2.5959	3.1474
H6	1.1088	2.1684	2.1737	2.7841	1.7735		3.0831	2.5220	2.5211	3.1006	2.5390	3.8002	3.1474	2.5959
H7	2.1684	1.1088	2.7841	2.1737	2.5220	3.0831		1.7735	3.8002	2.5959	3.1474	2.5211	2.5390	3.1006
H8	2.1684	1.1088	2.7841	2.1737	3.0831	2.5220	1.7735		3.8002	3.1474	2.5959	2.5211	3.1006	2.5390
H9	2.1952	3.5220	1.1050	4.7484	2.5211	2.5211	3.8002	3.8002		1.7872	1.7872	5.6648	4.9447	4.9447
H10	2.1888	2.8262	1.1063	4.2543	2.5390	3.1006	2.5959	3.1474	1.7872		1.7859	4.9447	4.4732	4.8166
H11	2.1888	2.8262	1.1063	4.2543	3.1006	2.5390	3.1474	2.5959	1.7872	1.7859		4.9447	4.8166	4.4732
H12	3.5220	2.1952	4.7484	1.1050	3.8002	3.8002	2.5211	2.5211	5.6648	4.9447	4.9447		1.7872	1.7872
H13	2.8262	2.1888	4.2543	1.1063	2.5959	3.1474	2.5390	3.1006	4.9447	4.4732	4.8166	1.7872		1.7859
H14	2.8262	2.1888	4.2543	1.1063	3.1474	2.5959	3.1006	2.5390	4.9447	4.8166	4.4732	1.7872	1.7859

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.944		C1	C2	H7	109.126
C1	C2	H8	109.126		C1	C3	H9	111.510
C1	C3	H11	110.928		C1	C3	H12	30.948
C2	C1	C3	112.944		C2	C1	H5	109.126
C2	C1	H6	109.126		C2	C4	H10	17.276
C2	C4	H13	110.928		C2	C4	H14	110.928
C3	C1	H5	109.603		C3	C1	H6	109.603
C4	C2	H7	109.603		C4	C2	H8	109.603
H5	C1	H6	106.212		H7	C2	H8	106.212
H9	C3	H11	107.841		H9	C3	H12	142.458
H10	C4	H13	94.181		H10	C4	H14	114.314
H11	C3	H12	93.704		H13	C4	H14	107.630

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-157.961400
Energy at 298.15K
Nuclear repulsion energy	131.563883

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 QCISD/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	3145	3017	34.61
2	A	3130	3003	0.90
3	A	3085	2960	26.95
4	A	3055	2931	11.59
5	A	3045	2921	36.78
6	A	1510	1448	0.23
7	A	1504	1443	3.70
8	A	1487	1426	0.13
9	A	1422	1364	1.58
10	A	1396	1340	0.35
11	A	1318	1264	0.19
12	A	1204	1155	0.05
13	A	1119	1073	0.05
14	A	999	959	0.20
15	A	848	814	0.01
16	A	803	771	1.01
17	A	326	312	0.00
18	A	273	262	0.02
19	A	113	109	0.01
20	B	3137	3009	52.80
21	B	3131	3004	81.76
22	B	3090	2964	30.34
23	B	3051	2928	24.08
24	B	3041	2918	31.09
25	B	1504	1443	7.41
26	B	1496	1436	6.27
27	B	1482	1422	0.29
28	B	1427	1369	4.94
29	B	1373	1318	4.19
30	B	1292	1240	0.58
31	B	1163	1116	1.59
32	B	991	951	0.99
33	B	968	929	1.24
34	B	752	721	2.19
35	B	436	418	0.18
36	B	222	213	0.04

Unscaled Zero Point Vibrational Energy (zpe) 29168.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 27984.2 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 QCISD/cc-pVDZ

A	B	C
0.76997	0.12003	0.11270

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability