All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at B2PLYP=FULLultrafine/STO-3G

	hartrees
Energy at 0K	-156.270622
Energy at 298.15K
HF Energy	-156.198637
Nuclear repulsion energy	128.936892

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 B2PLYP=FULLultrafine/STO-3G

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	117	0.00
	Au	217	217	0.00
	Bg	251	251	0.00
	Bu	272	272	0.20
	Ag	443	443	0.00
	Au	796	796	6.00
	Bg	894	894	0.00
	Ag	933	933	0.00
	Au	1067	1067	1.49
	Bu	1082	1082	5.40
	Bu	1133	1133	1.20
	Ag	1172	1172	0.00
	Ag	1283	1283	0.00
	Bg	1343	1343	0.00
	Au	1423	1423	0.06
	Bg	1459	1459	0.00
	Bu	1466	1466	11.95
	Ag	1571	1571	0.00
	Bu	1605	1605	0.19
	Ag	1608	1608	0.00
	Ag	1695	1695	0.00
	Bu	1707	1707	0.67
	Au	1716	1716	5.11
	Bg	1717	1717	0.00
	Ag	1725	1725	0.00
	Bu	1728	1728	2.10
	Ag	3352	3352	0.00
	Bu	3352	3352	6.38
	Ag	3378	3378	0.00
	Bu	3384	3384	10.46
	Bg	3482	3482	0.00
	Au	3495	3495	5.70
	Ag	3526	3526	0.00
	Bu	3526	3526	5.66
	Bg	3527	3527	0.00
	Au	3527	3527	9.17

Unscaled Zero Point Vibrational Energy (zpe) 32484.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32484.0 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 B2PLYP=FULLultrafine/STO-3G

A	B	C
0.75954	0.11791	0.11061

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

Geometric Data calculated at B2PLYP=FULLultrafine/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.434	0.648	0.000
C2	0.434	-0.648	0.000
C3	0.434	1.938	0.000
C4	-0.434	-1.938	0.000
H5	-1.088	0.647	0.888
H6	-1.088	0.647	-0.888
H7	1.088	-0.647	0.888
H8	1.088	-0.647	-0.888
H9	-0.204	2.835	0.000
H10	1.078	1.973	0.891
H11	1.078	1.973	-0.891
H12	0.204	-2.835	0.000
H13	-1.078	-1.973	0.891
H14	-1.078	-1.973	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5593	1.5547	2.5865	1.1031	1.1031	2.1864	2.1864	2.1988	2.1987	2.1987	3.5407	2.8426	2.8426
C2	1.5593		2.5865	1.5547	2.1864	2.1864	1.1031	1.1031	3.5407	2.8426	2.8426	2.1988	2.1987	2.1987
C3	1.5547	2.5865		3.9727	2.1846	2.1846	2.8107	2.8107	1.1000	1.0999	1.0999	4.7788	4.2873	4.2873
C4	2.5865	1.5547	3.9727		2.8107	2.8107	2.1846	2.1846	4.7788	4.2873	4.2873	1.1000	1.0999	1.0999
H5	1.1031	2.1864	2.1846	2.8107		1.7756	2.5318	3.0923	2.5215	2.5400	3.1008	3.8183	2.6202	3.1669
H6	1.1031	2.1864	2.1846	2.8107	1.7756		3.0923	2.5318	2.5215	3.1008	2.5400	3.8183	3.1669	2.6202
H7	2.1864	1.1031	2.8107	2.1846	2.5318	3.0923		1.7756	3.8183	2.6202	3.1669	2.5215	2.5400	3.1008
H8	2.1864	1.1031	2.8107	2.1846	3.0923	2.5318	1.7756		3.8183	3.1669	2.6202	2.5215	3.1008	2.5400
H9	2.1988	3.5407	1.1000	4.7788	2.5215	2.5215	3.8183	3.8183		1.7828	1.7828	5.6843	4.9676	4.9676
H10	2.1987	2.8426	1.0999	4.2873	2.5400	3.1008	2.6202	3.1669	1.7828		1.7817	4.9676	4.4971	4.8372
H11	2.1987	2.8426	1.0999	4.2873	3.1008	2.5400	3.1669	2.6202	1.7828	1.7817		4.9676	4.8372	4.4971
H12	3.5407	2.1988	4.7788	1.1000	3.8183	3.8183	2.5215	2.5215	5.6843	4.9676	4.9676		1.7828	1.7828
H13	2.8426	2.1987	4.2873	1.0999	2.6202	3.1669	2.5400	3.1008	4.9676	4.4971	4.8372	1.7828		1.7817
H14	2.8426	2.1987	4.2873	1.0999	3.1669	2.6202	3.1008	2.5400	4.9676	4.8372	4.4971	1.7828	1.7817

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.316		C1	C2	H7	109.213
C1	C2	H8	109.213		C1	C3	H9	110.677
C1	C3	H11	110.673		C1	C3	H12	31.145
C2	C1	C3	112.316		C2	C1	H5	109.213
C2	C1	H6	109.213		C2	C4	H10	17.454
C2	C4	H13	110.673		C2	C4	H14	110.673
C3	C1	H5	109.388		C3	C1	H6	109.388
C4	C2	H7	109.388		C4	C2	H8	109.388
H5	C1	H6	107.190		H7	C2	H8	107.190
H9	C3	H11	108.272		H9	C3	H12	141.822
H10	C4	H13	93.852		H10	C4	H14	113.814
H11	C3	H12	93.435		H13	C4	H14	108.180

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/STO-3G

	hartrees
Energy at 0K	-156.197517
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 B2PLYP=FULLultrafine/STO-3G

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	3532	3532	2.89
2	A	3525	3525	0.03
3	A	3483	3483	2.09
4	A	3380	3380	5.76
5	A	3355	3355	2.68
6	A	1728	1728	0.00
7	A	1722	1722	1.86
8	A	1702	1702	0.08
9	A	1608	1608	0.14
10	A	1553	1553	0.67
11	A	1441	1441	0.33
12	A	1324	1324	0.08
13	A	1196	1196	0.08
14	A	1104	1104	0.35
15	A	924	924	0.13
16	A	871	871	2.37
17	A	328	328	0.11
18	A	252	252	0.01
19	A	110	110	0.00
20	B	3530	3530	5.11
21	B	3525	3525	5.83
22	B	3490	3490	4.68
23	B	3378	3378	4.98
24	B	3353	3353	2.85
25	B	1724	1724	2.75
26	B	1716	1716	3.21
27	B	1695	1695	0.06
28	B	1609	1609	0.88
29	B	1528	1528	12.78
30	B	1421	1421	0.57
31	B	1272	1272	3.17
32	B	1080	1080	1.78
33	B	1067	1067	2.50
34	B	827	827	5.43
35	B	456	456	0.58
36	B	212	212	0.02

Unscaled Zero Point Vibrational Energy (zpe) 32509.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32509.2 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 B2PLYP=FULLultrafine/STO-3G

A	B	C
0.75954	0.11791	0.11061

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

Geometric Data calculated at B2PLYP=FULLultrafine/STO-3G

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability