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	hartrees
Energy at 0K	-118.775797
Energy at 298.15K	-118.784206
HF Energy	-118.271727
Nuclear repulsion energy	82.026699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	3145	47.18
2	A₁	3063	3063	4.74
3	A₁	3056	3056	44.79
4	A₁	1514	1514	2.89
5	A₁	1492	1492	0.12
6	A₁	1428	1428	1.25
7	A₁	1187	1187	0.70
8	A₁	900	900	0.65
9	A₁	368	368	0.04
10	A₂	3133	3133	0.00
11	A₂	1491	1491	0.00
12	A₂	1321	1321	0.00
13	A₂	910	910	0.00
14	A₂	229	229	0.00
15	B₁	3142	3142	92.42
16	B₁	3097	3097	6.55
17	B₁	1508	1508	10.29
18	B₁	1222	1222	0.09
19	B₁	754	754	1.94
20	B₁	287	287	0.00
21	B₂	3142	3142	27.17
22	B₂	3056	3056	34.98
23	B₂	1499	1499	1.07
24	B₂	1423	1423	3.82
25	B₂	1374	1374	3.39
26	B₂	1094	1094	0.22
27	B₂	934	934	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.590
C2	0.000	1.275	-0.261
C3	0.000	-1.275	-0.261
H4	0.885	0.000	1.254
H5	-0.885	0.000	1.254
H6	0.000	2.182	0.367
H7	0.000	-2.182	0.367
H8	0.892	1.314	-0.913
H9	-0.892	1.314	-0.913
H10	-0.892	-1.314	-0.913
H11	0.892	-1.314	-0.913

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5332	1.5332	1.1066	1.1066	2.1939	2.1939	2.1867	2.1867	2.1867	2.1867
C2	1.5332		2.5497	2.1693	2.1693	1.1041	3.5140	1.1054	1.1054	2.8145	2.8145
C3	1.5332	2.5497		2.1693	2.1693	3.5140	1.1041	2.8145	2.8145	1.1054	1.1054
H4	1.1066	2.1693	2.1693		1.7706	2.5167	2.5167	2.5343	3.0954	3.0954	2.5343
H5	1.1066	2.1693	2.1693	1.7706		2.5167	2.5167	3.0954	2.5343	2.5343	3.0954
H6	2.1939	1.1041	3.5140	2.5167	2.5167		4.3650	1.7859	1.7859	3.8286	3.8286
H7	2.1939	3.5140	1.1041	2.5167	2.5167	4.3650		3.8286	3.8286	1.7859	1.7859
H8	2.1867	1.1054	2.8145	2.5343	3.0954	1.7859	3.8286		1.7842	3.1761	2.6275
H9	2.1867	1.1054	2.8145	3.0954	2.5343	1.7859	3.8286	1.7842		2.6275	3.1761
H10	2.1867	2.8145	1.1054	3.0954	2.5343	3.8286	1.7859	3.1761	2.6275		1.7842
H11	2.1867	2.8145	1.1054	2.5343	3.0954	3.8286	1.7859	2.6275	3.1761	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.550	C1	C2	H8	110.900
C1	C2	H9	110.900	C1	C3	H7	111.550
C1	C3	H10	110.900	C1	C3	H11	110.900
C2	C1	C3	112.508	C2	C1	H4	109.467
C2	C1	H5	109.467	C3	C1	H4	109.467
C3	C1	H5	109.467	H4	C1	H5	106.270
H6	C2	H8	107.856	H6	C2	H9	107.856
H7	C3	H10	107.856	H7	C3	H11	107.856
H8	C2	H9	107.615	H10	C3	H11	107.615

All results from a given calculation for C₃H₈ (Propane)

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

States and conformations

All results from a given calculation for C₃H₈ (Propane)