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	hartrees
Energy at 0K	-118.796682
Energy at 298.15K	-118.805058
HF Energy	-118.275479
Nuclear repulsion energy	81.994376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3116	3116	51.20
2	A₁	3040	3040	17.77
3	A₁	3034	3034	33.20
4	A₁	1506	1506	3.30
5	A₁	1486	1486	0.15
6	A₁	1417	1417	1.98
7	A₁	1180	1180	0.52
8	A₁	891	891	0.55
9	A₁	367	367	0.02
10	A₂	3102	3102	0.00
11	A₂	1484	1484	0.00
12	A₂	1313	1313	0.00
13	A₂	903	903	0.00
14	A₂	220	220	0.00
15	B₁	3113	3113	101.71
16	B₁	3072	3072	3.20
17	B₁	1502	1502	10.46
18	B₁	1212	1212	0.01
19	B₁	747	747	1.58
20	B₁	277	277	0.00
21	B₂	3113	3113	32.84
22	B₂	3032	3032	34.72
23	B₂	1489	1489	1.18
24	B₂	1408	1408	3.84
25	B₂	1363	1363	2.20
26	B₂	1083	1083	0.34
27	B₂	926	926	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.593
C2	0.000	1.276	-0.262
C3	0.000	-1.276	-0.262
H4	0.885	0.000	1.254
H5	-0.885	0.000	1.254
H6	0.000	2.183	0.365
H7	0.000	-2.183	0.365
H8	0.892	1.314	-0.912
H9	-0.892	1.314	-0.912
H10	-0.892	-1.314	-0.912
H11	0.892	-1.314	-0.912

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5360	1.5360	1.1049	1.1049	2.1950	2.1950	2.1879	2.1879	2.1879	2.1879
C2	1.5360		2.5517	2.1705	2.1705	1.1029	3.5154	1.1042	1.1042	2.8148	2.8148
C3	1.5360	2.5517		2.1705	2.1705	3.5154	1.1029	2.8148	2.8148	1.1042	1.1042
H4	1.1049	2.1705	2.1705		1.7704	2.5180	2.5180	2.5339	3.0947	3.0947	2.5339
H5	1.1049	2.1705	2.1705	1.7704		2.5180	2.5180	3.0947	2.5339	2.5339	3.0947
H6	2.1950	1.1029	3.5154	2.5180	2.5180		4.3662	1.7840	1.7840	3.8280	3.8280
H7	2.1950	3.5154	1.1029	2.5180	2.5180	4.3662		3.8280	3.8280	1.7840	1.7840
H8	2.1879	1.1042	2.8148	2.5339	3.0947	1.7840	3.8280		1.7832	3.1752	2.6272
H9	2.1879	1.1042	2.8148	3.0947	2.5339	1.7840	3.8280	1.7832		2.6272	3.1752
H10	2.1879	2.8148	1.1042	3.0947	2.5339	3.8280	1.7840	3.1752	2.6272		1.7832
H11	2.1879	2.8148	1.1042	2.5339	3.0947	3.8280	1.7840	2.6272	3.1752	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.511	C1	C2	H8	110.874
C1	C2	H9	110.874	C1	C3	H7	111.511
C1	C3	H10	110.874	C1	C3	H11	110.874
C2	C1	C3	112.330	C2	C1	H4	109.465
C2	C1	H5	109.465	C3	C1	H4	109.465
C3	C1	H5	109.465	H4	C1	H5	106.480
H6	C2	H8	107.863	H6	C2	H9	107.863
H7	C3	H10	107.863	H7	C3	H11	107.863
H8	C2	H9	107.700	H10	C3	H11	107.700

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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: CCSD=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)