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	hartrees
Energy at 0K	-118.473444
Energy at 298.15K	-118.481741
HF Energy	-118.473444
Nuclear repulsion energy	82.732918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	3015	29.79
2	A₁	2984	2928	38.37
3	A₁	2976	2921	4.23
4	A₁	1477	1450	7.30
5	A₁	1452	1424	0.07
6	A₁	1381	1355	5.71
7	A₁	1152	1131	1.38
8	A₁	899	883	1.91
9	A₁	357	350	0.27
10	A₂	3056	2999	0.00
11	A₂	1447	1420	0.00
12	A₂	1277	1253	0.00
13	A₂	884	868	0.00
14	A₂	224	220	0.00
15	B₁	3063	3005	63.77
16	B₁	3012	2956	4.54
17	B₁	1468	1440	19.81
18	B₁	1176	1154	0.83
19	B₁	736	722	6.63
20	B₁	276	271	0.01
21	B₂	3072	3014	20.15
22	B₂	2981	2925	24.66
23	B₂	1458	1431	3.24
24	B₂	1371	1346	12.60
25	B₂	1324	1300	0.20
26	B₂	1089	1069	0.06
27	B₂	901	884	5.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.587
C2	0.000	1.254	-0.257
C3	0.000	-1.254	-0.257
H4	0.882	0.000	1.255
H5	-0.882	0.000	1.255
H6	0.000	2.171	0.356
H7	0.000	-2.171	0.356
H8	0.889	1.289	-0.913
H9	-0.889	1.289	-0.913
H10	-0.889	-1.289	-0.913
H11	0.889	-1.289	-0.913

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5117	1.5117	1.1068	1.1068	2.1834	2.1834	2.1682	2.1682	2.1682	2.1682
C2	1.5117		2.5080	2.1537	2.1537	1.1033	3.4796	1.1052	1.1052	2.7723	2.7723
C3	1.5117	2.5080		2.1537	2.1537	3.4796	1.1033	2.7723	2.7723	1.1052	1.1052
H4	1.1068	2.1537	2.1537		1.7646	2.5102	2.5102	2.5224	3.0822	3.0822	2.5224
H5	1.1068	2.1537	2.1537	1.7646		2.5102	2.5102	3.0822	2.5224	2.5224	3.0822
H6	2.1834	1.1033	3.4796	2.5102	2.5102		4.3423	1.7831	1.7831	3.7910	3.7910
H7	2.1834	3.4796	1.1033	2.5102	2.5102	4.3423		3.7910	3.7910	1.7831	1.7831
H8	2.1682	1.1052	2.7723	2.5224	3.0822	1.7831	3.7910		1.7779	3.1312	2.5775
H9	2.1682	1.1052	2.7723	3.0822	2.5224	1.7831	3.7910	1.7779		2.5775	3.1312
H10	2.1682	2.7723	1.1052	3.0822	2.5224	3.7910	1.7831	3.1312	2.5775		1.7779
H11	2.1682	2.7723	1.1052	2.5224	3.0822	3.7910	1.7831	2.5775	3.1312	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	112.281	C1	C2	H8	110.944
C1	C2	H9	110.944	C1	C3	H7	112.281
C1	C3	H10	110.944	C1	C3	H11	110.944
C2	C1	C3	112.099	C2	C1	H4	109.706
C2	C1	H5	109.706	C3	C1	H4	109.706
C3	C1	H5	109.706	H4	C1	H5	105.719
H6	C2	H8	107.678	H6	C2	H9	107.678
H7	C3	H10	107.678	H7	C3	H11	107.678
H8	C2	H9	107.091	H10	C3	H11	107.091

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: LSDA/6-31G*

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	-0.303
2	C	-0.525
3	C	-0.525
4	H	0.164
5	H	0.164
6	H	0.172
7	H	0.172
8	H	0.170
9	H	0.170
10	H	0.170
11	H	0.170

<r²>	62.682
(<r²>)^1/2	7.917

All results from a given calculation for C3H8 (Propane)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for C₃H₈ (Propane)