All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-157.926372
Energy at 298.15K	-157.937005
HF Energy	-157.314341
Nuclear repulsion energy	130.057719

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 MP2/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	119	114	0.01
	Au	228	218	0.00
	Bu	256	246	0.01
	Bg	264	253	0.00
	Ag	426	408	0.00
	Au	731	701	2.25
	Bg	804	771	0.00
	Ag	852	817	0.00
	Au	951	912	0.57
	Bu	970	930	4.10
	Bu	1043	1001	0.22
	Ag	1095	1050	0.00
	Ag	1171	1123	0.00
	Bg	1200	1151	0.00
	Au	1279	1227	0.30
	Bu	1301	1248	2.76
	Bg	1322	1268	0.00
	Ag	1382	1325	0.00
	Ag	1394	1337	0.00
	Bu	1395	1338	4.35
	Ag	1474	1413	0.00
	Bu	1478	1418	1.10
	Bg	1489	1428	0.00
	Au	1491	1430	13.28
	Ag	1493	1432	0.00
	Bu	1497	1436	7.51
	Ag	3044	2920	0.00
	Bu	3052	2927	30.95
	Bu	3055	2930	90.73
	Ag	3055	2930	0.00
	Bg	3086	2959	0.00
	Au	3107	2980	23.95
	Bg	3142	3013	0.00
	Au	3145	3016	91.68
	Ag	3149	3020	0.00
	Bu	3150	3021	66.33

Unscaled Zero Point Vibrational Energy (zpe) 29043.6 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 27852.8 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 MP2/aug-cc-pVDZ

A	B	C
0.77179	0.12070	0.11329

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	0.638	0.000
C2	0.425	-0.638	0.000
C3	0.425	1.914	0.000
C4	-0.425	-1.914	0.000
H5	-1.087	0.631	0.885
H6	-1.087	0.631	-0.885
H7	1.087	-0.631	0.885
H8	1.087	-0.631	-0.885
H9	-0.202	2.819	0.000
H10	1.074	1.952	0.891
H11	1.074	1.952	-0.891
H12	0.202	-2.819	0.000
H13	-1.074	-1.952	0.891
H14	-1.074	-1.952	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5330	1.5331	2.5515	1.1049	1.1049	2.1631	2.1631	2.1925	2.1833	2.1833	3.5133	2.8145	2.8145
C2	1.5330		2.5515	1.5331	2.1631	2.1631	1.1049	1.1049	3.5133	2.8145	2.8145	2.1925	2.1833	2.1833
C3	1.5331	2.5515		3.9206	2.1708	2.1708	2.7746	2.7746	1.1014	1.1025	1.1025	4.7379	4.2406	4.2406
C4	2.5515	1.5331	3.9206		2.7746	2.7746	2.1708	2.1708	4.7379	4.2406	4.2406	1.1014	1.1025	1.1025
H5	1.1049	2.1631	2.1708	2.7746		1.7699	2.5135	3.0741	2.5201	2.5322	3.0926	3.7881	2.5834	3.1347
H6	1.1049	2.1631	2.1708	2.7746	1.7699		3.0741	2.5135	2.5201	3.0926	2.5322	3.7881	3.1347	2.5834
H7	2.1631	1.1049	2.7746	2.1708	2.5135	3.0741		1.7699	3.7881	2.5834	3.1347	2.5201	2.5322	3.0926
H8	2.1631	1.1049	2.7746	2.1708	3.0741	2.5135	1.7699		3.7881	3.1347	2.5834	2.5201	3.0926	2.5322
H9	2.1925	3.5133	1.1014	4.7379	2.5201	2.5201	3.7881	3.7881		1.7814	1.7814	5.6525	4.9310	4.9310
H10	2.1833	2.8145	1.1025	4.2406	2.5322	3.0926	2.5834	3.1347	1.7814		1.7811	4.9310	4.4558	4.7985
H11	2.1833	2.8145	1.1025	4.2406	3.0926	2.5322	3.1347	2.5834	1.7814	1.7811		4.9310	4.7985	4.4558
H12	3.5133	2.1925	4.7379	1.1014	3.7881	3.7881	2.5201	2.5201	5.6525	4.9310	4.9310		1.7814	1.7814
H13	2.8145	2.1833	4.2406	1.1025	2.5834	3.1347	2.5322	3.0926	4.9310	4.4558	4.7985	1.7814		1.7811
H14	2.8145	2.1833	4.2406	1.1025	3.1347	2.5834	3.0926	2.5322	4.9310	4.7985	4.4558	1.7814	1.7811

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.649		C1	C2	H7	109.097
C1	C2	H8	109.097		C1	C3	H9	111.607
C1	C3	H11	110.807		C1	C3	H12	30.980
C2	C1	C3	112.649		C2	C1	H5	109.097
C2	C1	H6	109.097		C2	C4	H10	17.331
C2	C4	H13	110.807		C2	C4	H14	110.807
C3	C1	H5	109.686		C3	C1	H6	109.686
C4	C2	H7	109.686		C4	C2	H8	109.686
H5	C1	H6	106.430		H7	C2	H8	106.430
H9	C3	H11	107.859		H9	C3	H12	142.586
H10	C4	H13	94.018		H10	C4	H14	114.161
H11	C3	H12	93.575		H13	C4	H14	107.746

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-157.925504
Energy at 298.15K
Nuclear repulsion energy	132.032458

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 MP2/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	3159	3029	28.13
2	A	3144	3015	1.42
3	A	3100	2973	23.47
4	A	3059	2933	25.88
5	A	3050	2925	23.23
6	A	1505	1443	1.53
7	A	1494	1432	3.47
8	A	1475	1415	0.01
9	A	1396	1338	3.29
10	A	1366	1310	0.32
11	A	1303	1250	0.26
12	A	1190	1141	0.05
13	A	1112	1067	0.12
14	A	987	946	0.12
15	A	844	810	0.05
16	A	797	765	1.15
17	A	321	308	0.01
18	A	282	271	0.01
19	A	115	110	0.01
20	B	3152	3022	48.16
21	B	3144	3015	71.10
22	B	3106	2978	26.67
23	B	3056	2931	24.60
24	B	3050	2925	30.55
25	B	1494	1432	12.10
26	B	1489	1428	5.73
27	B	1471	1411	0.36
28	B	1400	1342	5.90
29	B	1353	1297	1.47
30	B	1278	1226	0.45
31	B	1151	1104	1.52
32	B	986	945	1.47
33	B	958	919	1.46
34	B	742	711	2.58
35	B	435	417	0.23
36	B	218	209	0.03

Unscaled Zero Point Vibrational Energy (zpe) 29089.9 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 27897.2 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 MP2/aug-cc-pVDZ

A	B	C
0.77179	0.12070	0.11329

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability