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	hartrees
Energy at 0K	-118.705552
Energy at 298.15K	-118.713976
HF Energy	-118.262900
Nuclear repulsion energy	82.340167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	2987	50.93
2	A₁	3060	2914	3.66
3	A₁	3057	2911	41.33
4	A₁	1564	1490	3.62
5	A₁	1544	1470	0.11
6	A₁	1474	1403	2.65
7	A₁	1214	1156	1.03
8	A₁	905	861	0.79
9	A₁	377	359	0.08
10	A₂	3126	2977	0.00
11	A₂	1541	1467	0.00
12	A₂	1350	1285	0.00
13	A₂	933	889	0.00
14	A₂	230	219	0.00
15	B₁	3136	2986	95.90
16	B₁	3089	2941	7.14
17	B₁	1557	1483	11.49
18	B₁	1258	1198	0.12
19	B₁	767	731	2.87
20	B₁	285	271	0.00
21	B₂	3134	2984	28.24
22	B₂	3056	2910	32.22
23	B₂	1547	1474	1.85
24	B₂	1463	1393	5.05
25	B₂	1411	1344	1.64
26	B₂	1100	1048	0.25
27	B₂	955	909	2.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.589
C2	0.000	1.273	-0.261
C3	0.000	-1.273	-0.261
H4	0.880	0.000	1.248
H5	-0.880	0.000	1.248
H6	0.000	2.174	0.367
H7	0.000	-2.174	0.367
H8	0.887	1.312	-0.908
H9	-0.887	1.312	-0.908
H10	-0.887	-1.312	-0.908
H11	0.887	-1.312	-0.908

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5306	1.5306	1.0995	1.0995	2.1848	2.1848	2.1789	2.1789	2.1789	2.1789
C2	1.5306		2.5466	2.1614	2.1614	1.0976	3.5036	1.0983	1.0983	2.8091	2.8091
C3	1.5306	2.5466		2.1614	2.1614	3.5036	1.0976	2.8091	2.8091	1.0983	1.0983
H4	1.0995	2.1614	2.1614		1.7602	2.5049	2.5049	2.5233	3.0805	3.0805	2.5233
H5	1.0995	2.1614	2.1614	1.7602		2.5049	2.5049	3.0805	2.5233	2.5233	3.0805
H6	2.1848	1.0976	3.5036	2.5049	2.5049		4.3471	1.7756	1.7756	3.8162	3.8162
H7	2.1848	3.5036	1.0976	2.5049	2.5049	4.3471		3.8162	3.8162	1.7756	1.7756
H8	2.1789	1.0983	2.8091	2.5233	3.0805	1.7756	3.8162		1.7739	3.1681	2.6249
H9	2.1789	1.0983	2.8091	3.0805	2.5233	1.7756	3.8162	1.7739		2.6249	3.1681
H10	2.1789	2.8091	1.0983	3.0805	2.5233	3.8162	1.7756	3.1681	2.6249		1.7739
H11	2.1789	2.8091	1.0983	2.5233	3.0805	3.8162	1.7756	2.6249	3.1681	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.397	C1	C2	H8	110.878
C1	C2	H9	110.878	C1	C3	H7	111.397
C1	C3	H10	110.878	C1	C3	H11	110.878
C2	C1	C3	112.585	C2	C1	H4	109.430
C2	C1	H5	109.430	C3	C1	H4	109.430
C3	C1	H5	109.430	H4	C1	H5	106.343
H6	C2	H8	107.912	H6	C2	H9	107.912
H7	C3	H10	107.912	H7	C3	H11	107.912
H8	C2	H9	107.713	H10	C3	H11	107.713

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: QCISD/6-31G*

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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₃H₈ (Propane)