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	hartrees
Energy at 0K	-118.954377
Energy at 298.15K	-118.962759
HF Energy	-118.310919
Nuclear repulsion energy	82.844423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3127	3127	45.35
2	A₁	3056	3056	21.81
3	A₁	3051	3051	21.68
4	A₁	1531	1531	4.54
5	A₁	1511	1511	0.00
6	A₁	1442	1442	3.02
7	A₁	1195	1195	0.78
8	A₁	897	897	0.66
9	A₁	368	368	0.03
10	A₂	3113	3113	0.00
11	A₂	1511	1511	0.00
12	A₂	1339	1339	0.00
13	A₂	919	919	0.00
14	A₂	215	215	0.00
15	B₁	3125	3125	87.94
16	B₁	3082	3082	2.24
17	B₁	1527	1527	12.48
18	B₁	1234	1234	0.07
19	B₁	757	757	2.18
20	B₁	276	276	0.00
21	B₂	3124	3124	27.92
22	B₂	3049	3049	30.50
23	B₂	1517	1517	1.58
24	B₂	1432	1432	4.86
25	B₂	1387	1387	1.34
26	B₂	1090	1090	0.45
27	B₂	942	942	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.589
C2	0.000	1.265	-0.260
C3	0.000	-1.265	-0.260
H4	0.873	0.000	1.242
H5	-0.873	0.000	1.242
H6	0.000	2.161	0.357
H7	0.000	-2.161	0.357
H8	0.879	1.301	-0.902
H9	-0.879	1.301	-0.902
H10	-0.879	-1.301	-0.902
H11	0.879	-1.301	-0.902

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5237	1.5237	1.0902	1.0902	2.1736	2.1736	2.1652	2.1652	2.1652	2.1652
C2	1.5237		2.5306	2.1492	2.1492	1.0881	3.4817	1.0894	1.0894	2.7873	2.7873
C3	1.5237	2.5306		2.1492	2.1492	3.4817	1.0881	2.7873	2.7873	1.0894	1.0894
H4	1.0902	2.1492	2.1492		1.7460	2.4931	2.4931	2.5077	3.0594	3.0594	2.5077
H5	1.0902	2.1492	2.1492	1.7460		2.4931	2.4931	3.0594	2.5077	2.5077	3.0594
H6	2.1736	1.0881	3.4817	2.4931	2.4931		4.3225	1.7608	1.7608	3.7874	3.7874
H7	2.1736	3.4817	1.0881	2.4931	2.4931	4.3225		3.7874	3.7874	1.7608	1.7608
H8	2.1652	1.0894	2.7873	2.5077	3.0594	1.7608	3.7874		1.7589	3.1400	2.6011
H9	2.1652	1.0894	2.7873	3.0594	2.5077	1.7608	3.7874	1.7589		2.6011	3.1400
H10	2.1652	2.7873	1.0894	3.0594	2.5077	3.7874	1.7608	3.1400	2.6011		1.7589
H11	2.1652	2.7873	1.0894	2.5077	3.0594	3.7874	1.7608	2.6011	3.1400	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.566	C1	C2	H8	110.810
C1	C2	H9	110.810	C1	C3	H7	111.566
C1	C3	H10	110.810	C1	C3	H11	110.810
C2	C1	C3	112.275	C2	C1	H4	109.497
C2	C1	H5	109.497	C3	C1	H4	109.497
C3	C1	H5	109.497	H4	C1	H5	106.407
H6	C2	H8	107.924	H6	C2	H9	107.924
H7	C3	H10	107.924	H7	C3	H11	107.924
H8	C2	H9	107.654	H10	C3	H11	107.654

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: CCSD=FULL/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₈ (Propane)