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	hartrees
Energy at 0K	-119.042018
Energy at 298.15K	-119.050415
HF Energy	-118.871522
Nuclear repulsion energy	82.505645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3122	3122	55.46	91.40	0.60	0.75
2	A₁	3048	3048	49.62	24.89	0.65	0.79
3	A₁	3047	3047	0.31	348.71	0.02	0.04
4	A₁	1529	1529	5.21	3.55	0.75	0.86
5	A₁	1507	1507	0.01	27.17	0.74	0.85
6	A₁	1436	1436	3.17	0.92	0.40	0.57
7	A₁	1190	1190	1.07	1.90	0.35	0.52
8	A₁	886	886	0.80	10.20	0.22	0.36
9	A₁	369	369	0.05	0.39	0.17	0.29
10	A₂	3110	3110	0.00	8.84	0.75	0.86
11	A₂	1506	1506	0.00	23.16	0.75	0.86
12	A₂	1331	1331	0.00	7.28	0.75	0.86
13	A₂	920	920	0.00	0.03	0.75	0.86
14	A₂	223	223	0.00	0.02	0.75	0.86
15	B₁	3121	3121	105.68	31.89	0.75	0.86
16	B₁	3074	3074	3.79	164.10	0.75	0.86
17	B₁	1524	1524	13.84	0.01	0.75	0.86
18	B₁	1228	1228	0.14	0.01	0.75	0.86
19	B₁	760	760	2.74	0.20	0.75	0.86
20	B₁	278	278	0.00	0.00	0.75	0.86
21	B₂	3119	3119	30.76	60.00	0.75	0.86
22	B₂	3044	3044	35.59	1.62	0.75	0.86
23	B₂	1514	1514	2.07	0.43	0.75	0.86
24	B₂	1421	1421	5.44	1.10	0.75	0.86
25	B₂	1380	1380	1.99	0.05	0.75	0.86
26	B₂	1075	1075	0.68	6.04	0.75	0.86
27	B₂	941	941	1.72	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.587
C2	0.000	1.273	-0.260
C3	0.000	-1.273	-0.260
H4	0.876	0.000	1.244
H5	-0.876	0.000	1.244
H6	0.000	2.170	0.363
H7	0.000	-2.170	0.363
H8	0.882	1.313	-0.905
H9	-0.882	1.313	-0.905
H10	-0.882	-1.313	-0.905
H11	0.882	-1.313	-0.905

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5290	1.5290	1.0946	1.0946	2.1815	2.1815	2.1744	2.1744	2.1744	2.1744
C2	1.5290		2.5452	2.1561	2.1561	1.0924	3.4985	1.0935	1.0935	2.8069	2.8069
C3	1.5290	2.5452		2.1561	2.1561	3.4985	1.0924	2.8069	2.8069	1.0935	1.0935
H4	1.0946	2.1561	2.1561		1.7516	2.5003	2.5003	2.5179	3.0711	3.0711	2.5179
H5	1.0946	2.1561	2.1561	1.7516		2.5003	2.5003	3.0711	2.5179	2.5179	3.0711
H6	2.1815	1.0924	3.4985	2.5003	2.5003		4.3398	1.7665	1.7665	3.8098	3.8098
H7	2.1815	3.4985	1.0924	2.5003	2.5003	4.3398		3.8098	3.8098	1.7665	1.7665
H8	2.1744	1.0935	2.8069	2.5179	3.0711	1.7665	3.8098		1.7649	3.1636	2.6256
H9	2.1744	1.0935	2.8069	3.0711	2.5179	1.7665	3.8098	1.7649		2.6256	3.1636
H10	2.1744	2.8069	1.0935	3.0711	2.5179	3.8098	1.7665	3.1636	2.6256		1.7649
H11	2.1744	2.8069	1.0935	2.5179	3.0711	3.8098	1.7665	2.6256	3.1636	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.563	C1	C2	H8	110.932
C1	C2	H9	110.932	C1	C3	H7	111.563
C1	C3	H10	110.932	C1	C3	H11	110.932
C2	C1	C3	112.680	C2	C1	H4	109.420
C2	C1	H5	109.420	C3	C1	H4	109.420
C3	C1	H5	109.420	H4	C1	H5	106.279
H6	C2	H8	107.820	H6	C2	H9	107.820
H7	C3	H10	107.820	H7	C3	H11	107.820
H8	C2	H9	107.605	H10	C3	H11	107.605

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B2PLYP=FULL/6-311G**

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: B2PLYP=FULL/6-311G**

States and conformations

All results from a given calculation for C₃H₈ (Propane)