All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at B2PLYP=FULLultrafine/3-21G*

	hartrees
Energy at 0K	-157.322776
Energy at 298.15K
HF Energy	-157.197556
Nuclear repulsion energy	129.887479

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/3-21G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
	Au	125	125	0.00
	Au	228	228	0.00
	Bg	266	266	0.00
	Bu	267	267	0.14
	Ag	434	434	0.00
	Au	761	761	5.63
	Ag	846	846	0.00
	Bg	851	851	0.00
	Bu	988	988	2.05
	Au	1020	1020	2.10
	Bu	1041	1041	9.87
	Ag	1054	1054	0.00
	Ag	1205	1205	0.00
	Bg	1261	1261	0.00
	Au	1349	1349	0.02
	Bu	1381	1381	0.95
	Bg	1389	1389	0.00
	Ag	1422	1422	0.00
	Bu	1479	1479	9.32
	Ag	1482	1482	0.00
	Ag	1570	1570	0.00
	Bu	1576	1576	1.56
	Bg	1588	1588	0.00
	Au	1589	1589	15.16
	Ag	1591	1591	0.00
	Bu	1594	1594	9.53
	Ag	3061	3061	0.00
	Bu	3068	3068	15.95
	Ag	3070	3070	0.00
	Bu	3071	3071	74.80
	Bg	3086	3086	0.00
	Au	3107	3107	6.14
	Bg	3135	3135	0.00
	Ag	3137	3137	0.00
	Bu	3138	3138	68.15
	Au	3142	3142	103.44

Unscaled Zero Point Vibrational Energy (zpe) 29684.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29684.9 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/3-21G*

A	B	C
0.76981	0.11987	0.11244

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

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.431	0.641	0.000
C2	0.431	-0.641	0.000
C3	0.431	1.923	0.000
C4	-0.431	-1.923	0.000
H5	-1.081	0.634	0.882
H6	-1.081	0.634	-0.882
H7	1.081	-0.634	0.882
H8	1.081	-0.634	-0.882
H9	-0.195	2.820	0.000
H10	1.072	1.952	0.886
H11	1.072	1.952	-0.886
H12	0.195	-2.820	0.000
H13	-1.072	-1.952	0.886
H14	-1.072	-1.952	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5444	1.5444	2.5638	1.0963	1.0963	2.1655	2.1655	2.1915	2.1822	2.1822	3.5169	2.8139	2.8139
C2	1.5444		2.5638	1.5444	2.1655	2.1655	1.0963	1.0963	3.5169	2.8139	2.8139	2.1915	2.1822	2.1822
C3	1.5444	2.5638		3.9410	2.1739	2.1739	2.7818	2.7818	1.0938	1.0945	1.0945	4.7484	4.2491	4.2491
C4	2.5638	1.5444	3.9410		2.7818	2.7818	2.1739	2.1739	4.7484	4.2491	4.2491	1.0938	1.0945	1.0945
H5	1.0963	2.1655	2.1739	2.7818		1.7648	2.5065	3.0655	2.5182	2.5245	3.0825	3.7862	2.5854	3.1326
H6	1.0963	2.1655	2.1739	2.7818	1.7648		3.0655	2.5065	2.5182	3.0825	2.5245	3.7862	3.1326	2.5854
H7	2.1655	1.0963	2.7818	2.1739	2.5065	3.0655		1.7648	3.7862	2.5854	3.1326	2.5182	2.5245	3.0825
H8	2.1655	1.0963	2.7818	2.1739	3.0655	2.5065	1.7648		3.7862	3.1326	2.5854	2.5182	3.0825	2.5245
H9	2.1915	3.5169	1.0938	4.7484	2.5182	2.5182	3.7862	3.7862		1.7737	1.7737	5.6530	4.9315	4.9315
H10	2.1822	2.8139	1.0945	4.2491	2.5245	3.0825	2.5854	3.1326	1.7737		1.7727	4.9315	4.4534	4.7932
H11	2.1822	2.8139	1.0945	4.2491	3.0825	2.5245	3.1326	2.5854	1.7737	1.7727		4.9315	4.7932	4.4534
H12	3.5169	2.1915	4.7484	1.0938	3.7862	3.7862	2.5182	2.5182	5.6530	4.9315	4.9315		1.7737	1.7737
H13	2.8139	2.1822	4.2491	1.0945	2.5854	3.1326	2.5245	3.0825	4.9315	4.4534	4.7932	1.7737		1.7727
H14	2.8139	2.1822	4.2491	1.0945	3.1326	2.5854	3.0825	2.5245	4.9315	4.7932	4.4534	1.7737	1.7727

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.198		C1	C2	H7	109.000
C1	C2	H8	109.000		C1	C3	H9	111.181
C1	C3	H11	110.407		C1	C3	H12	31.060
C2	C1	C3	112.198		C2	C1	H5	109.000
C2	C1	H6	109.000		C2	C4	H10	17.431
C2	C4	H13	110.407		C2	C4	H14	110.407
C3	C1	H5	109.652		C3	C1	H6	109.652
C4	C2	H7	109.652		C4	C2	H8	109.652
H5	C1	H6	107.208		H7	C2	H8	107.208
H9	C3	H11	108.297		H9	C3	H12	142.242
H10	C4	H13	93.572		H10	C4	H14	113.588
H11	C3	H12	93.168		H13	C4	H14	108.158

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/3-21G*

	hartrees
Energy at 0K	-157.196478
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/3-21G*

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	3152	3152	35.97
2	A	3135	3135	0.16
3	A	3098	3098	17.73
4	A	3075	3075	15.23
5	A	3066	3066	19.86
6	A	1599	1599	3.61
7	A	1589	1589	3.39
8	A	1569	1569	0.42
9	A	1485	1485	5.90
10	A	1412	1412	0.78
11	A	1364	1364	0.45
12	A	1242	1242	0.01
13	A	1096	1096	0.02
14	A	1018	1018	0.46
15	A	859	859	1.05
16	A	804	804	1.52
17	A	334	334	0.07
18	A	268	268	0.03
19	A	116	116	0.01
20	B	3144	3144	55.51
21	B	3136	3136	70.78
22	B	3103	3103	17.76
23	B	3072	3072	19.47
24	B	3063	3063	19.08
25	B	1594	1594	10.41
26	B	1586	1586	10.10
27	B	1570	1570	0.84
28	B	1474	1474	6.10
29	B	1434	1434	2.73
30	B	1348	1348	0.21
31	B	1197	1197	3.61
32	B	1027	1027	4.78
33	B	961	961	2.42
34	B	781	781	6.22
35	B	445	445	0.80
36	B	223	223	0.04

Unscaled Zero Point Vibrational Energy (zpe) 29718.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29718.3 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 B2PLYP=FULLultrafine/3-21G*

A	B	C
0.76981	0.11987	0.11244

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

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G*

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability