CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Anti	¹A_g
1	2	no	Gauche	¹A

Conformer 1 (Anti)

Jump to S1C2

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-157.356751
Energy at 298.15K	-157.367640
HF Energy	-157.356751
Nuclear repulsion energy	131.072176

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 HF/aug-cc-pVTZ

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_g	3208	2920	0.00	158.50	0.59	0.74
2	A_g	3152	2869	0.00	483.19	0.01	0.01
3	A_g	3135	2854	0.00	76.66	0.23	0.37
4	A_g	1620	1475	0.00	1.39	0.75	0.85
5	A_g	1606	1462	0.00	16.43	0.70	0.82
6	A_g	1538	1400	0.00	1.40	0.44	0.61
7	A_g	1523	1386	0.00	0.96	0.66	0.80
8	A_g	1262	1148	0.00	5.83	0.15	0.26
9	A_g	1126	1025	0.00	12.40	0.52	0.69
10	A_g	893	813	0.00	14.15	0.19	0.32
11	A_g	451	411	0.00	3.56	0.15	0.25
12	A_u	3210	2922	179.94	0.00	0.56	0.72
13	A_u	3170	2886	13.16	0.00	0.17	0.28
14	A_u	1615	1470	12.02	0.00	0.00	0.00
15	A_u	1395	1270	0.23	0.00	0.00	0.00
16	A_u	1031	939	0.44	0.00	0.00	0.00
17	A_u	784	714	2.21	0.00	0.18	0.31
18	A_u	239	218	0.00	0.00	0.00	0.00
19	A_u	126	115	0.01	0.00	0.00	0.00
20	B_g	3202	2915	0.00	65.57	0.75	0.86
21	B_g	3148	2866	0.00	162.40	0.75	0.86
22	B_g	1613	1469	0.00	8.86	0.75	0.86
23	B_g	1438	1309	0.00	6.62	0.75	0.86
24	B_g	1313	1196	0.00	0.25	0.75	0.86
25	B_g	869	791	0.00	0.18	0.75	0.86
26	B_g	276	252	0.00	0.01	0.75	0.86
27	B_u	3209	2921	123.37	0.00	0.75	0.86
28	B_u	3149	2867	91.74	0.00	0.75	0.86
29	B_u	3142	2860	59.34	0.00	0.75	0.86
30	B_u	1629	1483	6.49	0.00	0.00	0.00
31	B_u	1607	1463	1.95	0.00	0.75	0.86
32	B_u	1536	1399	3.21	0.00	0.00	0.00
33	B_u	1437	1308	4.14	0.00	0.75	0.86
34	B_u	1085	988	0.43	0.00	0.00	0.00
35	B_u	1044	951	2.98	0.00	0.00	0.00
36	B_u	277	253	0.02	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 30528.4 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 27793.1 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 HF/aug-cc-pVTZ

A	B	C
0.79369	0.12139	0.11403

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.637	0.000
C2	0.420	-0.637	0.000
C3	0.420	1.910	0.000
C4	-0.420	-1.910	0.000
H5	-1.072	0.635	0.869
H6	-1.072	0.635	-0.869
H7	1.072	-0.635	0.869
H8	1.072	-0.635	-0.869
H9	-0.207	2.795	0.000
H10	1.058	1.958	0.876
H11	1.058	1.958	-0.876
H12	0.207	-2.795	0.000
H13	-1.058	-1.958	0.876
H14	-1.058	-1.958	-0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5261	1.5250	2.5475	1.0867	1.0867	2.1449	2.1449	2.1681	2.1669	2.1669	3.4887	2.8120	2.8120
C2	1.5261		2.5475	1.5250	2.1449	2.1449	1.0867	1.0867	3.4887	2.8120	2.8120	2.1681	2.1669	2.1669
C3	1.5250	2.5475		3.9117	2.1462	2.1462	2.7680	2.7680	1.0840	1.0849	1.0849	4.7099	4.2323	4.2323
C4	2.5475	1.5250	3.9117		2.7680	2.7680	2.1462	2.1462	4.7099	4.2323	4.2323	1.0840	1.0849	1.0849
H5	1.0867	2.1449	2.1462	2.7680		1.7384	2.4924	3.0388	2.4833	2.5073	3.0548	3.7627	2.5930	3.1255
H6	1.0867	2.1449	2.1462	2.7680	1.7384		3.0388	2.4924	2.4833	3.0548	2.5073	3.7627	3.1255	2.5930
H7	2.1449	1.0867	2.7680	2.1462	2.4924	3.0388		1.7384	3.7627	2.5930	3.1255	2.4833	2.5073	3.0548
H8	2.1449	1.0867	2.7680	2.1462	3.0388	2.4924	1.7384		3.7627	3.1255	2.5930	2.4833	3.0548	2.5073
H9	2.1681	3.4887	1.0840	4.7099	2.4833	2.4833	3.7627	3.7627		1.7518	1.7518	5.6049	4.9068	4.9068
H10	2.1669	2.8120	1.0849	4.2323	2.5073	3.0548	2.5930	3.1255	1.7518		1.7516	4.9068	4.4507	4.7830
H11	2.1669	2.8120	1.0849	4.2323	3.0548	2.5073	3.1255	2.5930	1.7518	1.7516		4.9068	4.7830	4.4507
H12	3.4887	2.1681	4.7099	1.0840	3.7627	3.7627	2.4833	2.4833	5.6049	4.9068	4.9068		1.7518	1.7518
H13	2.8120	2.1669	4.2323	1.0849	2.5930	3.1255	2.5073	3.0548	4.9068	4.4507	4.7830	1.7518		1.7516
H14	2.8120	2.1669	4.2323	1.0849	3.1255	2.5930	3.0548	2.5073	4.9068	4.7830	4.4507	1.7518	1.7516

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.220	C1	C2	H7	109.198
C1	C2	H8	109.198	C1	C3	H9	111.284
C1	C3	H11	111.126	C1	C3	H12	30.812
C2	C1	C3	113.220	C2	C1	H5	109.198
C2	C1	H6	109.198	C2	C4	H10	17.214
C2	C4	H13	111.126	C2	C4	H14	111.126
C3	C1	H5	109.377	C3	C1	H6	109.377
C4	C2	H7	109.377	C4	C2	H8	109.377
H5	C1	H6	106.232	H7	C2	H8	106.232
H9	C3	H11	107.740	H9	C3	H12	142.096
H10	C4	H13	94.493	H10	C4	H14	114.358
H11	C3	H12	94.021	H13	C4	H14	107.653

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.397
2	C	-0.397
3	C	-0.961
4	C	-0.961
5	H	0.271
6	H	0.271
7	H	0.271
8	H	0.271
9	H	0.271
10	H	0.273
11	H	0.273
12	H	0.271
13	H	0.273
14	H	0.273

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.854	-0.466	0.000
y	-0.466	-29.391	0.000
z	0.000	0.000	-28.000

Traceless
	x	y	z
x	-0.159	-0.466	0.000
y	-0.466	-0.964	0.000
z	0.000	0.000	1.123

Polar
3z²-r²	2.246
x²-y²	0.537
xy	-0.466
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.073	0.283	0.000
y	0.283	8.358	0.000
z	0.000	0.000	6.681

<r²> (average value of r²) Å²

<r²>	118.666
(<r²>)^1/2	10.893

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-157.355105
Energy at 298.15K
Nuclear repulsion energy	132.728112

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 HF/aug-cc-pVTZ

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	3223	2934	65.74	50.37	0.75	0.86
2	A	3204	2917	0.32	142.28	0.51	0.68
3	A	3169	2885	33.13	250.25	0.13	0.23
4	A	3153	2871	34.42	299.99	0.06	0.12
5	A	3139	2858	20.46	138.71	0.25	0.41
6	A	1627	1481	0.05	0.91	0.75	0.86
7	A	1623	1477	4.93	2.30	0.72	0.84
8	A	1605	1461	0.34	9.25	0.72	0.84
9	A	1536	1399	2.36	0.35	0.70	0.82
10	A	1505	1370	0.23	1.37	0.70	0.82
11	A	1419	1292	0.34	4.90	0.61	0.76
12	A	1298	1182	0.19	1.33	0.20	0.33
13	A	1150	1047	0.10	5.25	0.53	0.69
14	A	1069	973	0.35	3.70	0.08	0.15
15	A	887	808	0.16	6.93	0.09	0.17
16	A	842	767	0.86	8.79	0.08	0.15
17	A	344	313	0.01	0.52	0.09	0.16
18	A	277	252	0.02	0.17	0.11	0.20
19	A	117	107	0.00	0.20	0.70	0.82
20	B	3213	2925	88.81	5.91	0.75	0.86
21	B	3207	2919	132.13	0.54	0.75	0.86
22	B	3169	2885	38.73	46.30	0.75	0.86
23	B	3150	2868	28.01	0.16	0.75	0.86
24	B	3138	2856	29.84	28.97	0.75	0.86
25	B	1622	1477	9.84	0.48	0.75	0.86
26	B	1614	1469	5.29	0.94	0.75	0.86
27	B	1603	1460	0.64	12.44	0.75	0.86
28	B	1541	1403	5.34	0.39	0.75	0.86
29	B	1490	1357	3.28	0.44	0.75	0.86
30	B	1393	1268	0.34	1.20	0.75	0.86
31	B	1250	1138	1.77	1.14	0.75	0.86
32	B	1043	950	0.81	0.09	0.75	0.86
33	B	1019	927	1.48	7.11	0.75	0.86
34	B	804	732	2.29	0.12	0.75	0.86
35	B	462	420	0.14	0.32	0.75	0.86
36	B	228	208	0.02	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 30566.2 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 27827.4 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 HF/aug-cc-pVTZ

A	B	C
0.79369	0.12139	0.11403

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)