All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at B2PLYP=FULL/cc-pVDZ

	hartrees
Energy at 0K	-158.257362
Energy at 298.15K	-158.268036
HF Energy	-158.060986
Nuclear repulsion energy	130.164677

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=FULL/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	127	121	0.00
	Au	231	221	0.00
	Bu	258	247	0.04
	Bg	271	259	0.00
	Ag	428	410	0.00
	Au	746	715	3.04
	Bg	815	781	0.00
	Ag	855	820	0.00
	Au	962	922	1.06
	Bu	983	942	4.61
	Bu	1040	997	0.04
	Ag	1091	1046	0.00
	Ag	1176	1127	0.00
	Bg	1211	1160	0.00
	Au	1291	1237	0.08
	Bu	1320	1265	6.19
	Bg	1334	1278	0.00
	Ag	1400	1342	0.00
	Bu	1412	1354	2.17
	Ag	1414	1355	0.00
	Ag	1478	1417	0.00
	Bu	1482	1420	1.70
	Bg	1488	1426	0.00
	Au	1490	1428	12.07
	Ag	1497	1435	0.00
	Bu	1502	1440	5.12
	Ag	3038	2912	0.00
	Bu	3044	2918	61.17
	Bu	3052	2926	65.95
	Ag	3054	2927	0.00
	Bg	3068	2940	0.00
	Au	3089	2961	29.19
	Bg	3129	2999	0.00
	Au	3132	3002	102.02
	Ag	3136	3006	0.00
	Bu	3137	3006	71.88

Unscaled Zero Point Vibrational Energy (zpe) 29088.6 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 27881.4 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 B2PLYP=FULL/cc-pVDZ

A	B	C
0.77734	0.12060	0.11327

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

Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.639	0.000
C2	0.421	-0.639	0.000
C3	0.421	1.914	0.000
C4	-0.421	-1.914	0.000
H5	-1.086	0.634	0.882
H6	-1.086	0.634	-0.882
H7	1.086	-0.634	0.882
H8	1.086	-0.634	-0.882
H9	-0.209	2.817	0.000
H10	1.072	1.960	0.889
H11	1.072	1.960	-0.889
H12	0.209	-2.817	0.000
H13	-1.072	-1.960	0.889
H14	-1.072	-1.960	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5303	1.5288	2.5531	1.1046	1.1046	2.1607	2.1607	2.1881	2.1825	2.1825	3.5124	2.8223	2.8223
C2	1.5303		2.5531	1.5288	2.1607	2.1607	1.1046	1.1046	3.5124	2.8223	2.8223	2.1881	2.1825	2.1825
C3	1.5288	2.5531		3.9204	2.1658	2.1658	2.7770	2.7770	1.1006	1.1020	1.1020	4.7357	4.2460	4.2460
C4	2.5531	1.5288	3.9204		2.7770	2.7770	2.1658	2.1658	4.7357	4.2460	4.2460	1.1006	1.1020	1.1020
H5	1.1046	2.1607	2.1658	2.7770		1.7645	2.5144	3.0718	2.5125	2.5326	3.0903	3.7893	2.5935	3.1404
H6	1.1046	2.1607	2.1658	2.7770	1.7645		3.0718	2.5144	2.5125	3.0903	2.5326	3.7893	3.1404	2.5935
H7	2.1607	1.1046	2.7770	2.1658	2.5144	3.0718		1.7645	3.7893	2.5935	3.1404	2.5125	2.5326	3.0903
H8	2.1607	1.1046	2.7770	2.1658	3.0718	2.5144	1.7645		3.7893	3.1404	2.5935	2.5125	3.0903	2.5326
H9	2.1881	3.5124	1.1006	4.7357	2.5125	2.5125	3.7893	3.7893		1.7786	1.7786	5.6487	4.9344	4.9344
H10	2.1825	2.8223	1.1020	4.2460	2.5326	3.0903	2.5935	3.1404	1.7786		1.7770	4.9344	4.4675	4.8079
H11	2.1825	2.8223	1.1020	4.2460	3.0903	2.5326	3.1404	2.5935	1.7786	1.7770		4.9344	4.8079	4.4675
H12	3.5124	2.1881	4.7357	1.1006	3.7893	3.7893	2.5125	2.5125	5.6487	4.9344	4.9344		1.7786	1.7786
H13	2.8223	2.1825	4.2460	1.1020	2.5935	3.1404	2.5326	3.0903	4.9344	4.4675	4.8079	1.7786		1.7770
H14	2.8223	2.1825	4.2460	1.1020	3.1404	2.5935	3.0903	2.5326	4.9344	4.8079	4.4675	1.7786	1.7770

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.152		C1	C2	H7	109.108
C1	C2	H8	109.108		C1	C3	H9	111.613
C1	C3	H11	111.083		C1	C3	H12	30.876
C2	C1	C3	113.152		C2	C1	H5	109.108
C2	C1	H6	109.108		C2	C4	H10	17.224
C2	C4	H13	111.083		C2	C4	H14	111.083
C3	C1	H5	109.606		C3	C1	H6	109.606
C4	C2	H7	109.606		C4	C2	H8	109.606
H5	C1	H6	106.010		H7	C2	H8	106.010
H9	C3	H11	107.704		H9	C3	H12	142.489
H10	C4	H13	94.386		H10	C4	H14	114.451
H11	C3	H12	93.884		H13	C4	H14	107.467

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/cc-pVDZ

	hartrees
Energy at 0K	-158.256079
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=FULL/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	3145	3015	34.30
2	A	3132	3002	1.21
3	A	3083	2955	28.67
4	A	3057	2931	20.41
5	A	3043	2917	26.13
6	A	1501	1439	0.21
7	A	1495	1433	4.40
8	A	1478	1416	0.11
9	A	1411	1352	1.66
10	A	1385	1328	0.69
11	A	1316	1261	0.17
12	A	1198	1148	0.03
13	A	1111	1065	0.07
14	A	997	955	0.31
15	A	845	810	0.00
16	A	803	770	1.45
17	A	328	314	0.01
18	A	268	257	0.03
19	A	114	109	0.01
20	B	3138	3008	49.11
21	B	3132	3002	77.87
22	B	3087	2959	32.33
23	B	3055	2928	24.19
24	B	3041	2915	31.60
25	B	1496	1434	7.84
26	B	1487	1426	7.30
27	B	1472	1411	0.37
28	B	1416	1357	6.34
29	B	1369	1312	4.19
30	B	1290	1237	0.71
31	B	1158	1110	2.17
32	B	985	944	1.50
33	B	970	929	1.90
34	B	754	723	3.31
35	B	434	416	0.33
36	B	222	213	0.06

Unscaled Zero Point Vibrational Energy (zpe) 29107.6 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 27899.6 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 B2PLYP=FULL/cc-pVDZ

A	B	C
0.77734	0.12060	0.11327

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

Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability