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	hartrees
Energy at 0K	-118.785861
Energy at 298.15K	-118.794238
HF Energy	-118.275388
Nuclear repulsion energy	81.939216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	3010	49.39
2	A₁	3043	2935	23.74
3	A₁	3037	2929	25.94
4	A₁	1506	1453	3.46
5	A₁	1486	1433	0.14
6	A₁	1418	1367	2.03
7	A₁	1181	1139	0.55
8	A₁	891	860	0.56
9	A₁	367	354	0.02
10	A₂	3107	2997	0.00
11	A₂	1484	1431	0.00
12	A₂	1313	1267	0.00
13	A₂	904	872	0.00
14	A₂	220	212	0.00
15	B₁	3117	3006	98.47
16	B₁	3077	2967	2.99
17	B₁	1502	1448	10.63
18	B₁	1213	1170	0.01
19	B₁	747	721	1.63
20	B₁	276	267	0.00
21	B₂	3118	3007	31.46
22	B₂	3034	2927	33.88
23	B₂	1490	1437	1.20
24	B₂	1408	1358	4.00
25	B₂	1364	1316	2.05
26	B₂	1084	1046	0.33
27	B₂	926	893	0.89

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	0.885	0.000	1.255
H5	-0.885	0.000	1.255
H6	0.000	2.184	0.366
H7	0.000	-2.184	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		1.5371	1.5371	1.1054	1.1054	2.1962	2.1962	2.1895	2.1895	2.1895	2.1895
C2	1.5371		2.5542	2.1718	2.1718	1.1034	3.5180	1.1047	1.1047	2.8177	2.8177
C3	1.5371	2.5542		2.1718	2.1718	3.5180	1.1034	2.8177	2.8177	1.1047	1.1047
H4	1.1054	2.1718	2.1718		1.7709	2.5192	2.5192	2.5356	3.0966	3.0966	2.5356
H5	1.1054	2.1718	2.1718	1.7709		2.5192	2.5192	3.0966	2.5356	2.5356	3.0966
H6	2.1962	1.1034	3.5180	2.5192	2.5192		4.3688	1.7849	1.7849	3.8313	3.8313
H7	2.1962	3.5180	1.1034	2.5192	2.5192	4.3688		3.8313	3.8313	1.7849	1.7849
H8	2.1895	1.1047	2.8177	2.5356	3.0966	1.7849	3.8313		1.7841	3.1786	2.6307
H9	2.1895	1.1047	2.8177	3.0966	2.5356	1.7849	3.8313	1.7841		2.6307	3.1786
H10	2.1895	2.8177	1.1047	3.0966	2.5356	3.8313	1.7849	3.1786	2.6307		1.7841
H11	2.1895	2.8177	1.1047	2.5356	3.0966	3.8313	1.7849	2.6307	3.1786	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.498	C1	C2	H8	110.886
C1	C2	H9	110.886	C1	C3	H7	111.498
C1	C3	H10	110.886	C1	C3	H11	110.886
C2	C1	C3	112.371	C2	C1	H4	109.461
C2	C1	H5	109.461	C3	C1	H4	109.461
C3	C1	H5	109.461	H4	C1	H5	106.451
H6	C2	H8	107.859	H6	C2	H9	107.859
H7	C3	H10	107.859	H7	C3	H11	107.859
H8	C2	H9	107.696	H10	C3	H11	107.696

All results from a given calculation for C₃H₈ (Propane)

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

States and conformations

All results from a given calculation for C₃H₈ (Propane)