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 B3PW91/3-21G*

	hartrees
Energy at 0K	-157.549657
Energy at 298.15K	-157.560341
HF Energy	-157.549657
Nuclear repulsion energy	130.054502

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 B3PW91/3-21G*

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	129	124	0.00
A_u	223	214	0.00
B_g	261	250	0.00
B_u	263	252	0.20
A_g	432	414	0.00
A_u	755	724	8.09
B_g	842	808	0.00
A_g	849	815	0.00
B_u	998	957	5.49
A_u	1007	966	3.16
B_u	1030	988	10.92
A_g	1063	1020	0.00
A_g	1192	1143	0.00
B_g	1236	1185	0.00
A_u	1330	1276	0.01
B_u	1360	1304	0.18
B_g	1372	1317	0.00
A_g	1401	1344	0.00
B_u	1454	1395	15.81
A_g	1456	1397	0.00
A_g	1542	1479	0.00
B_u	1548	1485	2.34
B_g	1560	1497	0.00
A_u	1562	1498	19.88
A_g	1564	1501	0.00
B_u	1566	1503	14.53
A_g	3041	2918	0.00
B_u	3047	2924	22.61
A_g	3050	2926	0.00
B_u	3052	2928	72.06
B_g	3069	2944	0.00
A_u	3091	2966	5.29
B_g	3120	2993	0.00
A_g	3123	2996	0.00
B_u	3124	2997	64.80
A_u	3128	3001	98.35

Unscaled Zero Point Vibrational Energy (zpe) 29418.8 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 28224.4 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 B3PW91/3-21G*

A	B	C
0.76924	0.12059	0.11310

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.430	0.639	0.000
C2	0.430	-0.639	0.000
C3	0.430	1.916	0.000
C4	-0.430	-1.916	0.000
H5	-1.083	0.632	0.884
H6	-1.083	0.632	-0.884
H7	1.083	-0.632	0.884
H8	1.083	-0.632	-0.884
H9	-0.196	2.816	0.000
H10	1.073	1.946	0.888
H11	1.073	1.946	-0.888
H12	0.196	-2.816	0.000
H13	-1.073	-1.946	0.888
H14	-1.073	-1.946	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5399	1.5390	2.5548	1.0993	1.0993	2.1643	2.1643	2.1897	2.1806	2.1806	3.5114	2.8077	2.8077
C2	1.5399		2.5548	1.5390	2.1643	2.1643	1.0993	1.0993	3.5114	2.8077	2.8077	2.1897	2.1806	2.1806
C3	1.5390	2.5548		3.9268	2.1720	2.1720	2.7747	2.7747	1.0965	1.0973	1.0973	4.7377	4.2377	4.2377
C4	2.5548	1.5390	3.9268		2.7747	2.7747	2.1720	2.1720	4.7377	4.2377	4.2377	1.0965	1.0973	1.0973
H5	1.0993	2.1643	2.1720	2.7747		1.7684	2.5073	3.0682	2.5177	2.5249	3.0848	3.7824	2.5775	3.1280
H6	1.0993	2.1643	2.1720	2.7747	1.7684		3.0682	2.5073	2.5177	3.0848	2.5249	3.7824	3.1280	2.5775
H7	2.1643	1.0993	2.7747	2.1720	2.5073	3.0682		1.7684	3.7824	2.5775	3.1280	2.5177	2.5249	3.0848
H8	2.1643	1.0993	2.7747	2.1720	3.0682	2.5073	1.7684		3.7824	3.1280	2.5775	2.5177	3.0848	2.5249
H9	2.1897	3.5114	1.0965	4.7377	2.5177	2.5177	3.7824	3.7824		1.7772	1.7772	5.6460	4.9227	4.9227
H10	2.1806	2.8077	1.0973	4.2377	2.5249	3.0848	2.5775	3.1280	1.7772		1.7762	4.9227	4.4441	4.7860
H11	2.1806	2.8077	1.0973	4.2377	3.0848	2.5249	3.1280	2.5775	1.7772	1.7762		4.9227	4.7860	4.4441
H12	3.5114	2.1897	4.7377	1.0965	3.7824	3.7824	2.5177	2.5177	5.6460	4.9227	4.9227		1.7772	1.7772
H13	2.8077	2.1806	4.2377	1.0973	2.5775	3.1280	2.5249	3.0848	4.9227	4.4441	4.7860	1.7772		1.7762
H14	2.8077	2.1806	4.2377	1.0973	3.1280	2.5775	3.0848	2.5249	4.9227	4.7860	4.4441	1.7772	1.7762

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.148	C1	C2	H7	109.034
C1	C2	H8	109.034	C1	C3	H9	111.257
C1	C3	H11	110.492	C1	C3	H12	31.114
C2	C1	C3	112.148	C2	C1	H5	109.034
C2	C1	H6	109.034	C2	C4	H10	17.449
C2	C4	H13	110.492	C2	C4	H14	110.492
C3	C1	H5	109.700	C3	C1	H6	109.700
C4	C2	H7	109.700	C4	C2	H8	109.700
H5	C1	H6	107.089	H7	C2	H8	107.089
H9	C3	H11	108.214	H9	C3	H12	142.371
H10	C4	H13	93.624	H10	C4	H14	113.731
H11	C3	H12	93.212	H13	C4	H14	108.066

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.422
2	C	-0.422
3	C	-0.614
4	C	-0.614
5	H	0.208
6	H	0.208
7	H	0.208
8	H	0.208
9	H	0.207
10	H	0.207
11	H	0.207
12	H	0.207
13	H	0.207
14	H	0.207

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	-28.173	-0.221	0.000
y	-0.221	-28.387	0.000
z	0.000	0.000	-27.713

Traceless
	x	y	z
x	-0.123	-0.221	0.000
y	-0.221	-0.444	0.000
z	0.000	0.000	0.567

Polar
3z²-r²	1.135
x²-y²	0.214
xy	-0.221
xz	0.000
yz	0.000

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

	x	y	z
x	5.873	0.142	0.000
y	0.142	6.960	0.000
z	0.000	0.000	5.751

<r²> (average value of r²) Å²

<r²>	119.176
(<r²>)^1/2	10.917

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-157.548606
Energy at 298.15K
Nuclear repulsion energy	131.957596

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3009	34.96
2	A	3120	2993	0.10
3	A	3079	2954	16.83
4	A	3053	2929	16.50
5	A	3045	2922	21.17
6	A	1572	1508	5.38
7	A	1561	1497	4.30
8	A	1539	1476	0.99
9	A	1458	1399	9.84
10	A	1389	1332	0.77
11	A	1345	1290	0.62
12	A	1219	1170	0.00
13	A	1097	1052	0.06
14	A	1013	972	0.49
15	A	851	817	0.86
16	A	804	772	2.77
17	A	328	315	0.11
18	A	263	253	0.02
19	A	110	105	0.01
20	B	3130	3003	52.51
21	B	3122	2995	66.57
22	B	3087	2961	17.04
23	B	3051	2927	20.90
24	B	3042	2919	19.83
25	B	1565	1501	12.65
26	B	1558	1495	15.45
27	B	1540	1477	1.62
28	B	1446	1387	9.67
29	B	1410	1353	1.28
30	B	1326	1272	0.34
31	B	1177	1130	4.90
32	B	1010	969	6.74
33	B	969	930	3.19
34	B	769	738	8.69
35	B	436	418	1.15
36	B	214	205	0.07

Unscaled Zero Point Vibrational Energy (zpe) 29416.7 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 28222.4 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 B3PW91/3-21G*

A	B	C
0.76924	0.12059	0.11310

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

Geometric Data calculated at B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: B3PW91/3-21G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)