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	hartrees
Energy at 0K	-21.069766
Energy at 298.15K	-21.078285
HF Energy	-21.069766
Nuclear repulsion energy	49.538392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	2953	158.76
2	A₁	3212	2895	13.00
3	A₁	3192	2878	78.39
4	A₁	1647	1485	6.65
5	A₁	1632	1471	0.40
6	A₁	1564	1410	4.62
7	A₁	1287	1160	2.65
8	A₁	931	839	0.85
9	A₁	391	353	0.12
10	A₂	3266	2944	0.00
11	A₂	1627	1466	0.00
12	A₂	1422	1282	0.00
13	A₂	991	893	0.00
14	A₂	226	204	0.00
15	B₁	3286	2962	282.17
16	B₁	3238	2919	1.70
17	B₁	1641	1479	15.72
18	B₁	1326	1195	0.48
19	B₁	812	732	3.96
20	B₁	279	252	0.00
21	B₂	3269	2946	65.03
22	B₂	3192	2877	84.38
23	B₂	1631	1471	1.91
24	B₂	1551	1398	5.86
25	B₂	1501	1353	1.77
26	B₂	1144	1031	1.26
27	B₂	1017	917	2.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.597
C2	0.000	1.284	-0.264
C3	0.000	-1.284	-0.264
H4	0.876	0.000	1.250
H5	-0.876	0.000	1.250
H6	0.000	2.180	0.358
H7	0.000	-2.180	0.358
H8	0.882	1.322	-0.907
H9	-0.882	1.322	-0.907
H10	-0.882	-1.322	-0.907
H11	0.882	-1.322	-0.907

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5460	1.5460	1.0920	1.0920	2.1931	2.1931	2.1881	2.1881	2.1881	2.1881
C2	1.5460		2.5677	2.1694	2.1694	1.0912	3.5194	1.0921	1.0921	2.8250	2.8250
C3	1.5460	2.5677		2.1694	2.1694	3.5194	1.0912	2.8250	2.8250	1.0921	1.0921
H4	1.0920	2.1694	2.1694		1.7513	2.5127	2.5127	2.5295	3.0802	3.0802	2.5295
H5	1.0920	2.1694	2.1694	1.7513		2.5127	2.5127	3.0802	2.5295	2.5295	3.0802
H6	2.1931	1.0912	3.5194	2.5127	2.5127		4.3601	1.7652	1.7652	3.8265	3.8265
H7	2.1931	3.5194	1.0912	2.5127	2.5127	4.3601		3.8265	3.8265	1.7652	1.7652
H8	2.1881	1.0921	2.8250	2.5295	3.0802	1.7652	3.8265		1.7640	3.1781	2.6436
H9	2.1881	1.0921	2.8250	3.0802	2.5295	1.7652	3.8265	1.7640		2.6436	3.1781
H10	2.1881	2.8250	1.0921	3.0802	2.5295	3.8265	1.7652	3.1781	2.6436		1.7640
H11	2.1881	2.8250	1.0921	2.5295	3.0802	3.8265	1.7652	2.6436	3.1781	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.361	C1	C2	H8	110.905
C1	C2	H9	110.905	C1	C3	H7	111.361
C1	C3	H10	110.905	C1	C3	H11	110.905
C2	C1	C3	112.291	C2	C1	H4	109.442
C2	C1	H5	109.442	C3	C1	H4	109.442
C3	C1	H5	109.442	H4	C1	H5	106.619
H6	C2	H8	107.898	H6	C2	H9	107.898
H7	C3	H10	107.898	H7	C3	H11	107.898
H8	C2	H9	107.721	H10	C3	H11	107.721

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: HF/CEP-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.050
2	C	-0.347
3	C	-0.347
4	H	0.071
5	H	0.071
6	H	0.120
7	H	0.120
8	H	0.091
9	H	0.091
10	H	0.091
11	H	0.091

<r²>	56.616
(<r²>)^1/2	7.524

All results from a given calculation for C3H8 (Propane)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₃H₈ (Propane)