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	hartrees
Energy at 0K	-118.882410
Energy at 298.15K	-118.890810
HF Energy	-118.304658
Nuclear repulsion energy	82.638599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3122	2945	47.22
2	A₁	3047	2873	4.53
3	A₁	3045	2872	40.12
4	A₁	1536	1448	4.87
5	A₁	1514	1428	0.01
6	A₁	1443	1360	2.45
7	A₁	1194	1126	0.80
8	A₁	894	843	0.63
9	A₁	369	348	0.04
10	A₂	3110	2933	0.00
11	A₂	1513	1427	0.00
12	A₂	1333	1257	0.00
13	A₂	917	865	0.00
14	A₂	223	210	0.00
15	B₁	3120	2943	89.55
16	B₁	3075	2900	3.44
17	B₁	1530	1443	12.28
18	B₁	1230	1160	0.05
19	B₁	755	712	2.04
20	B₁	278	262	0.00
21	B₂	3120	2942	28.61
22	B₂	3042	2869	32.55
23	B₂	1521	1434	1.71
24	B₂	1430	1349	4.22
25	B₂	1388	1309	1.77
26	B₂	1084	1023	0.50
27	B₂	940	886	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.590
C2	0.000	1.268	-0.261
C3	0.000	-1.268	-0.261
H4	0.875	0.000	1.246
H5	-0.875	0.000	1.246
H6	0.000	2.167	0.358
H7	0.000	-2.167	0.358
H8	0.882	1.305	-0.905
H9	-0.882	1.305	-0.905
H10	-0.882	-1.305	-0.905
H11	0.882	-1.305	-0.905

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5270	1.5270	1.0936	1.0936	2.1792	2.1792	2.1712	2.1712	2.1712	2.1712
C2	1.5270		2.5360	2.1547	2.1547	1.0912	3.4901	1.0924	1.0924	2.7948	2.7948
C3	1.5270	2.5360		2.1547	2.1547	3.4901	1.0912	2.7948	2.7948	1.0924	1.0924
H4	1.0936	2.1547	2.1547		1.7507	2.4998	2.4998	2.5151	3.0680	3.0680	2.5151
H5	1.0936	2.1547	2.1547	1.7507		2.4998	2.4998	3.0680	2.5151	2.5151	3.0680
H6	2.1792	1.0912	3.4901	2.4998	2.4998		4.3336	1.7649	1.7649	3.7978	3.7978
H7	2.1792	3.4901	1.0912	2.4998	2.4998	4.3336		3.7978	3.7978	1.7649	1.7649
H8	2.1712	1.0924	2.7948	2.5151	3.0680	1.7649	3.7978		1.7633	3.1494	2.6095
H9	2.1712	1.0924	2.7948	3.0680	2.5151	1.7649	3.7978	1.7633		2.6095	3.1494
H10	2.1712	2.7948	1.0924	3.0680	2.5151	3.7978	1.7649	3.1494	2.6095		1.7633
H11	2.1712	2.7948	1.0924	2.5151	3.0680	3.7978	1.7649	2.6095	3.1494	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.595	C1	C2	H8	110.877
C1	C2	H9	110.877	C1	C3	H7	111.595
C1	C3	H10	110.877	C1	C3	H11	110.877
C2	C1	C3	112.281	C2	C1	H4	109.509
C2	C1	H5	109.509	C3	C1	H4	109.509
C3	C1	H5	109.509	H4	C1	H5	106.346
H6	C2	H8	107.852	H6	C2	H9	107.852
H7	C3	H10	107.852	H7	C3	H11	107.852
H8	C2	H9	107.624	H10	C3	H11	107.624

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: CCSD/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₈ (Propane)