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	hartrees
Energy at 0K	-118.916704
Energy at 298.15K	-118.925079
HF Energy	-118.308484
Nuclear repulsion energy	83.099866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3153	2999	34.64	81.27	0.56	0.72
2	A₁	3077	2928	36.89	38.37	0.37	0.54
3	A₁	3072	2923	4.52	435.45	0.00	0.01
4	A₁	1535	1460	5.34	1.58	0.75	0.86
5	A₁	1515	1442	0.06	10.58	0.74	0.85
6	A₁	1431	1361	3.44	0.10	0.05	0.09
7	A₁	1193	1135	0.83	2.98	0.14	0.24
8	A₁	902	858	0.84	11.69	0.12	0.21
9	A₁	370	352	0.05	0.47	0.31	0.47
10	A₂	3141	2989	0.00	7.63	0.75	0.86
11	A₂	1517	1443	0.00	8.85	0.75	0.86
12	A₂	1335	1270	0.00	1.99	0.75	0.86
13	A₂	918	874	0.00	0.22	0.75	0.86
14	A₂	208	198	0.00	0.01	0.75	0.86
15	B₁	3149	2996	68.25	24.77	0.75	0.86
16	B₁	3108	2957	2.70	127.28	0.75	0.86
17	B₁	1535	1460	13.84	0.04	0.75	0.86
18	B₁	1229	1169	0.08	0.24	0.75	0.86
19	B₁	748	712	2.73	0.03	0.75	0.86
20	B₁	272	259	0.00	0.02	0.75	0.86
21	B₂	3151	2998	22.70	45.21	0.75	0.86
22	B₂	3072	2923	29.33	0.95	0.75	0.86
23	B₂	1518	1444	2.09	0.08	0.75	0.86
24	B₂	1415	1346	5.56	0.09	0.75	0.86
25	B₂	1377	1310	0.95	0.56	0.75	0.86
26	B₂	1093	1040	0.49	4.59	0.75	0.86
27	B₂	937	892	1.68	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.589
C2	0.000	1.258	-0.260
C3	0.000	-1.258	-0.260
H4	0.873	0.000	1.240
H5	-0.873	0.000	1.240
H6	0.000	2.156	0.353
H7	0.000	-2.156	0.353
H8	0.879	1.289	-0.901
H9	-0.879	1.289	-0.901
H10	-0.879	-1.289	-0.901
H11	0.879	-1.289	-0.901

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5174	1.5174	1.0895	1.0895	2.1692	2.1692	2.1574	2.1574	2.1574	2.1574
C2	1.5174		2.5165	2.1437	2.1437	1.0874	3.4692	1.0886	1.0886	2.7703	2.7703
C3	1.5174	2.5165		2.1437	2.1437	3.4692	1.0874	2.7703	2.7703	1.0886	1.0886
H4	1.0895	2.1437	2.1437		1.7458	2.4897	2.4897	2.4998	3.0525	3.0525	2.4998
H5	1.0895	2.1437	2.1437	1.7458		2.4897	2.4897	3.0525	2.4998	2.4998	3.0525
H6	2.1692	1.0874	3.4692	2.4897	2.4897		4.3128	1.7602	1.7602	3.7709	3.7709
H7	2.1692	3.4692	1.0874	2.4897	2.4897	4.3128		3.7709	3.7709	1.7602	1.7602
H8	2.1574	1.0886	2.7703	2.4998	3.0525	1.7602	3.7709		1.7578	3.1209	2.5788
H9	2.1574	1.0886	2.7703	3.0525	2.4998	1.7602	3.7709	1.7578		2.5788	3.1209
H10	2.1574	2.7703	1.0886	3.0525	2.4998	3.7709	1.7602	3.1209	2.5788		1.7578
H11	2.1574	2.7703	1.0886	2.4998	3.0525	3.7709	1.7602	2.5788	3.1209	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.701	C1	C2	H8	110.680
C1	C2	H9	110.680	C1	C3	H7	111.701
C1	C3	H10	110.680	C1	C3	H11	110.680
C2	C1	C3	112.034	C2	C1	H4	109.540
C2	C1	H5	109.540	C3	C1	H4	109.540
C3	C1	H5	109.540	H4	C1	H5	106.493
H6	C2	H8	107.976	H6	C2	H9	107.976
H7	C3	H10	107.976	H7	C3	H11	107.976
H8	C2	H9	107.679	H10	C3	H11	107.679

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: MP2=FULL/aug-cc-pVTZ

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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All results from a given calculation for C3H8 (Propane)

using model chemistry: MP2=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)