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	hartrees
Energy at 0K	-118.487351
Energy at 298.15K	-118.495634
HF Energy	-118.487351
Nuclear repulsion energy	82.697281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3064	3018	30.48
2	A₁	2974	2929	50.33
3	A₁	2968	2924	0.01
4	A₁	1448	1426	11.02
5	A₁	1426	1405	0.01
6	A₁	1356	1336	8.19
7	A₁	1137	1120	1.10
8	A₁	890	877	1.94
9	A₁	357	352	0.11
10	A₂	3047	3001	0.00
11	A₂	1420	1398	0.00
12	A₂	1258	1239	0.00
13	A₂	874	861	0.00
14	A₂	220	217	0.00
15	B₁	3053	3007	65.24
16	B₁	3006	2961	3.76
17	B₁	1440	1418	26.39
18	B₁	1159	1142	0.60
19	B₁	730	719	5.69
20	B₁	274	270	0.00
21	B₂	3063	3017	20.49
22	B₂	2970	2925	32.29
23	B₂	1429	1408	4.65
24	B₂	1348	1328	15.91
25	B₂	1303	1283	0.00
26	B₂	1081	1065	0.31
27	B₂	890	877	4.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.586
C2	0.000	1.255	-0.257
C3	0.000	-1.255	-0.257
H4	0.882	0.000	1.255
H5	-0.882	0.000	1.255
H6	0.000	2.173	0.356
H7	0.000	-2.173	0.356
H8	0.889	1.291	-0.913
H9	-0.889	1.291	-0.913
H10	-0.889	-1.291	-0.913
H11	0.889	-1.291	-0.913

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5127	1.5127	1.1067	1.1067	2.1848	2.1848	2.1691	2.1691	2.1691	2.1691
C2	1.5127		2.5110	2.1541	2.1541	1.1031	3.4824	1.1051	1.1051	2.7757	2.7757
C3	1.5127	2.5110		2.1541	2.1541	3.4824	1.1031	2.7757	2.7757	1.1051	1.1051
H4	1.1067	2.1541	2.1541		1.7645	2.5112	2.5112	2.5228	3.0824	3.0824	2.5228
H5	1.1067	2.1541	2.1541	1.7645		2.5112	2.5112	3.0824	2.5228	2.5228	3.0824
H6	2.1848	1.1031	3.4824	2.5112	2.5112		4.3451	1.7824	1.7824	3.7942	3.7942
H7	2.1848	3.4824	1.1031	2.5112	2.5112	4.3451		3.7942	3.7942	1.7824	1.7824
H8	2.1691	1.1051	2.7757	2.5228	3.0824	1.7824	3.7942		1.7778	3.1348	2.5819
H9	2.1691	1.1051	2.7757	3.0824	2.5228	1.7824	3.7942	1.7778		2.5819	3.1348
H10	2.1691	2.7757	1.1051	3.0824	2.5228	3.7942	1.7824	3.1348	2.5819		1.7778
H11	2.1691	2.7757	1.1051	2.5228	3.0824	3.7942	1.7824	2.5819	3.1348	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	112.335	C1	C2	H8	110.952
C1	C2	H9	110.952	C1	C3	H7	112.335
C1	C3	H10	110.952	C1	C3	H11	110.952
C2	C1	C3	112.194	C2	C1	H4	109.678
C2	C1	H5	109.678	C3	C1	H4	109.678
C3	C1	H5	109.678	H4	C1	H5	105.731
H6	C2	H8	107.639	H6	C2	H9	107.639
H7	C3	H10	107.639	H7	C3	H11	107.639
H8	C2	H9	107.095	H10	C3	H11	107.095

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: LSDA/6-31+G**

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	-0.255
2	C	-0.600
3	C	-0.600
4	H	0.181
5	H	0.181
6	H	0.183
7	H	0.183
8	H	0.182
9	H	0.182
10	H	0.182
11	H	0.182

<r²>	63.174
(<r²>)^1/2	7.948

All results from a given calculation for C3H8 (Propane)

using model chemistry: LSDA/6-31+G**

States and conformations

All results from a given calculation for C₃H₈ (Propane)