All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at CCD/aug-cc-pVDZ

	hartrees
Energy at 0K	-157.985309
Energy at 298.15K	-157.995939
HF Energy	-157.313989
Nuclear repulsion energy	129.724239

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 CCD/aug-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	117	113	0.01
	Au	225	217	0.00
	Bu	258	249	0.00
	Bg	259	250	0.00
	Ag	426	411	0.00
	Au	731	705	1.77
	Bg	806	778	0.00
	Ag	852	821	0.00
	Au	955	921	0.43
	Bu	975	941	3.09
	Bu	1041	1004	0.15
	Ag	1092	1053	0.00
	Ag	1175	1134	0.00
	Bg	1209	1166	0.00
	Au	1287	1241	0.29
	Bu	1317	1270	3.27
	Bg	1327	1280	0.00
	Ag	1400	1350	0.00
	Bu	1411	1361	3.25
	Ag	1414	1364	0.00
	Ag	1482	1430	0.00
	Bu	1485	1432	1.45
	Bg	1493	1440	0.00
	Au	1494	1441	11.35
	Ag	1498	1445	0.00
	Bu	1504	1451	5.91
	Ag	3027	2919	0.00
	Bu	3033	2926	38.59
	Bu	3036	2928	85.70
	Ag	3037	2929	0.00
	Bg	3058	2950	0.00
	Au	3079	2970	21.11
	Bg	3110	3000	0.00
	Au	3114	3003	113.03
	Ag	3118	3007	0.00
	Bu	3119	3008	78.70

Unscaled Zero Point Vibrational Energy (zpe) 28980.4 cm^-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 27951.6 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 CCD/aug-cc-pVDZ

A	B	C
0.76948	0.11990	0.11256

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

Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	0.640	0.000
C2	0.425	-0.640	0.000
C3	0.425	1.920	0.000
C4	-0.425	-1.920	0.000
H5	-1.088	0.636	0.886
H6	-1.088	0.636	-0.886
H7	1.088	-0.636	0.886
H8	1.088	-0.636	-0.886
H9	-0.207	2.825	0.000
H10	1.075	1.962	0.892
H11	1.075	1.962	-0.892
H12	0.207	-2.825	0.000
H13	-1.075	-1.962	0.892
H14	-1.075	-1.962	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5372	1.5370	2.5604	1.1065	1.1065	2.1688	2.1688	2.1954	2.1895	2.1895	3.5220	2.8262	2.8262
C2	1.5372		2.5604	1.5370	2.1688	2.1688	1.1065	1.1065	3.5220	2.8262	2.8262	2.1954	2.1895	2.1895
C3	1.5370	2.5604		3.9336	2.1739	2.1739	2.7852	2.7852	1.1034	1.1046	1.1046	4.7499	4.2563	4.2563
C4	2.5604	1.5370	3.9336		2.7852	2.7852	2.1739	2.1739	4.7499	4.2563	4.2563	1.1034	1.1046	1.1046
H5	1.1065	2.1688	2.1739	2.7852		1.7721	2.5205	3.0811	2.5206	2.5374	3.0984	3.7994	2.5973	3.1477
H6	1.1065	2.1688	2.1739	2.7852	1.7721		3.0811	2.5205	2.5206	3.0984	2.5374	3.7994	3.1477	2.5973
H7	2.1688	1.1065	2.7852	2.1739	2.5205	3.0811		1.7721	3.7994	2.5973	3.1477	2.5206	2.5374	3.0984
H8	2.1688	1.1065	2.7852	2.1739	3.0811	2.5205	1.7721		3.7994	3.1477	2.5973	2.5206	3.0984	2.5374
H9	2.1954	3.5220	1.1034	4.7499	2.5206	2.5206	3.7994	3.7994		1.7845	1.7845	5.6644	4.9455	4.9455
H10	2.1895	2.8262	1.1046	4.2563	2.5374	3.0984	2.5973	3.1477	1.7845		1.7844	4.9455	4.4738	4.8165
H11	2.1895	2.8262	1.1046	4.2563	3.0984	2.5374	3.1477	2.5973	1.7845	1.7844		4.9455	4.8165	4.4738
H12	3.5220	2.1954	4.7499	1.1034	3.7994	3.7994	2.5206	2.5206	5.6644	4.9455	4.9455		1.7845	1.7845
H13	2.8262	2.1895	4.2563	1.1046	2.5973	3.1477	2.5374	3.0984	4.9455	4.4738	4.8165	1.7845		1.7844
H14	2.8262	2.1895	4.2563	1.1046	3.1477	2.5973	3.0984	2.5374	4.9455	4.8165	4.4738	1.7845	1.7844

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.791		C1	C2	H7	109.154
C1	C2	H8	109.154		C1	C3	H9	111.441
C1	C3	H11	110.903		C1	C3	H12	30.970
C2	C1	C3	112.791		C2	C1	H5	109.154
C2	C1	H6	109.154		C2	C4	H10	17.310
C2	C4	H13	110.903		C2	C4	H14	110.903
C3	C1	H5	109.567		C3	C1	H6	109.567
C4	C2	H7	109.567		C4	C2	H8	109.567
H5	C1	H6	106.404		H7	C2	H8	106.404
H9	C3	H11	107.846		H9	C3	H12	142.411
H10	C4	H13	94.141		H10	C4	H14	114.257
H11	C3	H12	93.692		H13	C4	H14	107.745

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/aug-cc-pVDZ

	hartrees
Energy at 0K	-157.984296
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 CCD/aug-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	3128	3017	35.16
2	A	3114	3003	2.01
3	A	3073	2964	27.11
4	A	3041	2933	18.91
5	A	3032	2925	28.72
6	A	1508	1454	0.78
7	A	1501	1447	3.51
8	A	1482	1430	0.12
9	A	1412	1362	2.54
10	A	1384	1335	0.20
11	A	1310	1264	0.26
12	A	1199	1156	0.08
13	A	1110	1071	0.09
14	A	993	957	0.15
15	A	843	813	0.02
16	A	798	769	0.94
17	A	320	309	0.01
18	A	276	266	0.01
19	A	111	108	0.00
20	B	3121	3010	58.19
21	B	3114	3004	85.99
22	B	3078	2969	27.06
23	B	3038	2930	24.58
24	B	3031	2924	30.88
25	B	1499	1446	10.22
26	B	1493	1440	4.96
27	B	1480	1427	0.19
28	B	1416	1366	5.25
29	B	1368	1319	1.98
30	B	1286	1240	0.39
31	B	1157	1116	1.39
32	B	983	948	1.05
33	B	963	929	1.15
34	B	745	718	2.02
35	B	436	420	0.15
36	B	215	207	0.02

Unscaled Zero Point Vibrational Energy (zpe) 29026.8 cm^-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 27996.4 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 CCD/aug-cc-pVDZ

A	B	C
0.76948	0.11990	0.11256

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

Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability