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	hartrees
Energy at 0K	-118.788199
Energy at 298.15K	-118.796572
HF Energy	-118.275324
Nuclear repulsion energy	81.919911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3111	2997	51.85
2	A₁	3035	2924	17.78
3	A₁	3030	2919	33.27
4	A₁	1504	1449	3.23
5	A₁	1483	1429	0.14
6	A₁	1415	1364	1.90
7	A₁	1179	1136	0.51
8	A₁	890	857	0.54
9	A₁	367	353	0.02
10	A₂	3097	2984	0.00
11	A₂	1482	1428	0.00
12	A₂	1311	1263	0.00
13	A₂	902	869	0.00
14	A₂	220	212	0.00
15	B₁	3107	2993	102.69
16	B₁	3066	2954	3.18
17	B₁	1500	1445	10.31
18	B₁	1211	1167	0.01
19	B₁	746	719	1.54
20	B₁	276	266	0.00
21	B₂	3108	2994	33.11
22	B₂	3027	2917	34.89
23	B₂	1487	1433	1.14
24	B₂	1406	1355	3.78
25	B₂	1362	1312	2.27
26	B₂	1082	1042	0.34
27	B₂	924	891	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.593
C2	0.000	1.277	-0.262
C3	0.000	-1.277	-0.262
H4	0.886	0.000	1.255
H5	-0.886	0.000	1.255
H6	0.000	2.185	0.366
H7	0.000	-2.185	0.366
H8	0.892	1.315	-0.913
H9	-0.892	1.315	-0.913
H10	-0.892	-1.315	-0.913
H11	0.892	-1.315	-0.913

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5374	1.5374	1.1059	1.1059	2.1967	2.1967	2.1899	2.1899	2.1899	2.1899
C2	1.5374		2.5544	2.1724	2.1724	1.1039	3.5186	1.1052	1.1052	2.8179	2.8179
C3	1.5374	2.5544		2.1724	2.1724	3.5186	1.1039	2.8179	2.8179	1.1052	1.1052
H4	1.1059	2.1724	2.1724		1.7718	2.5199	2.5199	2.5362	3.0975	3.0975	2.5362
H5	1.1059	2.1724	2.1724	1.7718		2.5199	2.5199	3.0975	2.5362	2.5362	3.0975
H6	2.1967	1.1039	3.5186	2.5199	2.5199		4.3698	1.7856	1.7856	3.8318	3.8318
H7	2.1967	3.5186	1.1039	2.5199	2.5199	4.3698		3.8318	3.8318	1.7856	1.7856
H8	2.1899	1.1052	2.8179	2.5362	3.0975	1.7856	3.8318		1.7848	3.1787	2.6304
H9	2.1899	1.1052	2.8179	3.0975	2.5362	1.7856	3.8318	1.7848		2.6304	3.1787
H10	2.1899	2.8179	1.1052	3.0975	2.5362	3.8318	1.7856	3.1787	2.6304		1.7848
H11	2.1899	2.8179	1.1052	2.5362	3.0975	3.8318	1.7856	2.6304	3.1787	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.496	C1	C2	H8	110.877
C1	C2	H9	110.877	C1	C3	H7	111.496
C1	C3	H10	110.877	C1	C3	H11	110.877
C2	C1	C3	112.354	C2	C1	H4	109.462
C2	C1	H5	109.462	C3	C1	H4	109.462
C3	C1	H5	109.462	H4	C1	H5	106.466
H6	C2	H8	107.866	H6	C2	H9	107.866
H7	C3	H10	107.866	H7	C3	H11	107.866
H8	C2	H9	107.701	H10	C3	H11	107.701

All results from a given calculation for C₃H₈ (Propane)

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

States and conformations

All results from a given calculation for C₃H₈ (Propane)