All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-157.965728
Energy at 298.15K	-157.976448
HF Energy	-157.313718
Nuclear repulsion energy	130.655286

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/6-31G**

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
	Au	122	115	0.01
	Au	234	220	0.00
	Bu	265	249	0.01
	Bg	270	254	0.00
	Ag	434	409	0.00
	Au	749	705	1.87
	Bg	832	783	0.00
	Ag	870	819	0.00
	Au	988	930	0.57
	Bu	1006	947	3.62
	Bu	1058	996	0.07
	Ag	1109	1044	0.00
	Ag	1208	1137	0.00
	Bg	1257	1183	0.00
	Au	1333	1255	0.34
	Bu	1365	1285	4.81
	Bg	1371	1291	0.00
	Ag	1454	1369	0.00
	Bu	1471	1385	2.14
	Ag	1472	1386	0.00
	Ag	1546	1456	0.00
	Bu	1550	1460	1.15
	Bg	1558	1467	0.00
	Au	1559	1467	9.20
	Ag	1564	1472	0.00
	Bu	1570	1478	3.15
	Ag	3085	2905	0.00
	Bu	3092	2910	50.76
	Bu	3098	2916	67.31
	Ag	3099	2918	0.00
	Bg	3118	2935	0.00
	Au	3138	2954	28.53
	Bg	3176	2990	0.00
	Au	3180	2993	112.98
	Ag	3181	2995	0.00
	Bu	3182	2995	80.46

Unscaled Zero Point Vibrational Energy (zpe) 29780.9 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 28035.7 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 QCISD/6-31G**

A	B	C
0.78424	0.12113	0.11374

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

Geometric Data calculated at QCISD/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.638	0.000
C2	0.422	-0.638	0.000
C3	0.422	1.912	0.000
C4	-0.422	-1.912	0.000
H5	-1.079	0.633	0.876
H6	-1.079	0.633	-0.876
H7	1.079	-0.633	0.876
H8	1.079	-0.633	-0.876
H9	-0.205	2.805	0.000
H10	1.065	1.953	0.882
H11	1.065	1.953	-0.882
H12	0.205	-2.805	0.000
H13	-1.065	-1.953	0.882
H14	-1.065	-1.953	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5294	1.5282	2.5494	1.0947	1.0947	2.1525	2.1525	2.1780	2.1717	2.1717	3.4992	2.8107	2.8107
C2	1.5294		2.5494	1.5282	2.1525	2.1525	1.0947	1.0947	3.4992	2.8107	2.8107	2.1780	2.1717	2.1717
C3	1.5282	2.5494		3.9155	2.1575	2.1575	2.7700	2.7700	1.0910	1.0919	1.0919	4.7216	4.2332	4.2332
C4	2.5494	1.5282	3.9155		2.7700	2.7700	2.1575	2.1575	4.7216	4.2332	4.2332	1.0910	1.0919	1.0919
H5	1.0947	2.1525	2.1575	2.7700		1.7517	2.5012	3.0536	2.4998	2.5170	3.0700	3.7725	2.5854	3.1263
H6	1.0947	2.1525	2.1575	2.7700	1.7517		3.0536	2.5012	2.4998	3.0700	2.5170	3.7725	3.1263	2.5854
H7	2.1525	1.0947	2.7700	2.1575	2.5012	3.0536		1.7517	3.7725	2.5854	3.1263	2.4998	2.5170	3.0700
H8	2.1525	1.0947	2.7700	2.1575	3.0536	2.5012	1.7517		3.7725	3.1263	2.5854	2.4998	3.0700	2.5170
H9	2.1780	3.4992	1.0910	4.7216	2.4998	2.4998	3.7725	3.7725		1.7650	1.7650	5.6247	4.9143	4.9143
H10	2.1717	2.8107	1.0919	4.2332	2.5170	3.0700	2.5854	3.1263	1.7650		1.7638	4.9143	4.4479	4.7848
H11	2.1717	2.8107	1.0919	4.2332	3.0700	2.5170	3.1263	2.5854	1.7650	1.7638		4.9143	4.7848	4.4479
H12	3.4992	2.1780	4.7216	1.0910	3.7725	3.7725	2.4998	2.4998	5.6247	4.9143	4.9143		1.7650	1.7650
H13	2.8107	2.1717	4.2332	1.0919	2.5854	3.1263	2.5170	3.0700	4.9143	4.4479	4.7848	1.7650		1.7638
H14	2.8107	2.1717	4.2332	1.0919	3.1263	2.5854	3.0700	2.5170	4.9143	4.7848	4.4479	1.7650	1.7638

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.985		C1	C2	H7	109.104
C1	C2	H8	109.104		C1	C3	H9	111.423
C1	C3	H11	110.866		C1	C3	H12	30.884
C2	C1	C3	112.985		C2	C1	H5	109.104
C2	C1	H6	109.104		C2	C4	H10	17.264
C2	C4	H13	110.866		C2	C4	H14	110.866
C3	C1	H5	109.575		C3	C1	H6	109.575
C4	C2	H7	109.575		C4	C2	H8	109.575
H5	C1	H6	106.274		H7	C2	H8	106.274
H9	C3	H11	107.902		H9	C3	H12	142.308
H10	C4	H13	94.160		H10	C4	H14	114.145
H11	C3	H12	93.695		H13	C4	H14	107.730

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-157.964633
Energy at 298.15K
Nuclear repulsion energy	132.514549

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/6-31G**

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	3192	3005	37.78
2	A	3178	2992	0.77
3	A	3130	2947	26.75
4	A	3103	2921	16.80
5	A	3091	2910	30.11
6	A	1570	1478	0.78
7	A	1565	1473	2.51
8	A	1547	1456	0.08
9	A	1472	1386	1.62
10	A	1436	1352	0.63
11	A	1354	1275	0.17
12	A	1241	1168	0.07
13	A	1128	1062	0.03
14	A	1025	965	0.11
15	A	860	810	0.00
16	A	819	771	0.93
17	A	328	309	0.01
18	A	278	262	0.01
19	A	114	107	0.00
20	B	3184	2997	56.98
21	B	3179	2993	88.33
22	B	3136	2952	32.32
23	B	3100	2918	22.83
24	B	3088	2907	28.83
25	B	1565	1473	6.14
26	B	1557	1466	5.35
27	B	1544	1453	0.16
28	B	1475	1389	4.35
29	B	1418	1335	4.26
30	B	1331	1253	0.44
31	B	1194	1124	1.76
32	B	1002	943	0.13
33	B	994	936	1.91
34	B	766	721	2.23
35	B	446	419	0.20
36	B	223	210	0.03

Unscaled Zero Point Vibrational Energy (zpe) 29815.5 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 28068.3 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 QCISD/6-31G**

A	B	C
0.78424	0.12113	0.11374

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

Geometric Data calculated at QCISD/6-31G**

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability