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	hartrees
Energy at 0K	-119.073733
Energy at 298.15K	-119.082136
HF Energy	-118.883270
Nuclear repulsion energy	82.799601

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	3119	2982	49.32	90.15	0.54	0.70
2	A₁	3051	2916	45.62	59.94	0.09	0.17
3	A₁	3049	2914	1.56	351.23	0.03	0.06
4	A₁	1530	1463	4.76	1.78	0.75	0.86
5	A₁	1509	1442	0.00	20.52	0.75	0.86
6	A₁	1434	1370	2.89	0.24	0.34	0.50
7	A₁	1190	1138	0.95	2.01	0.17	0.30
8	A₁	885	846	0.77	10.99	0.17	0.29
9	A₁	369	353	0.06	0.38	0.24	0.39
10	A₂	3106	2969	0.00	8.58	0.75	0.86
11	A₂	1508	1441	0.00	15.97	0.75	0.86
12	A₂	1331	1272	0.00	4.40	0.75	0.86
13	A₂	919	878	0.00	0.10	0.75	0.86
14	A₂	226	216	0.00	0.02	0.75	0.86
15	B₁	3117	2979	93.22	28.62	0.75	0.86
16	B₁	3070	2934	3.31	152.40	0.75	0.86
17	B₁	1525	1458	12.76	0.01	0.75	0.86
18	B₁	1227	1173	0.09	0.03	0.75	0.86
19	B₁	759	725	2.86	0.11	0.75	0.86
20	B₁	277	265	0.00	0.01	0.75	0.86
21	B₂	3117	2979	29.56	55.64	0.75	0.86
22	B₂	3048	2913	32.99	0.94	0.75	0.86
23	B₂	1514	1447	1.97	0.34	0.75	0.86
24	B₂	1417	1355	4.14	0.26	0.75	0.86
25	B₂	1381	1320	2.42	0.13	0.75	0.86
26	B₂	1073	1026	0.78	5.36	0.75	0.86
27	B₂	941	899	1.51	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.587
C2	0.000	1.268	-0.259
C3	0.000	-1.268	-0.259
H4	0.872	0.000	1.241
H5	-0.872	0.000	1.241
H6	0.000	2.163	0.359
H7	0.000	-2.163	0.359
H8	0.879	1.306	-0.902
H9	-0.879	1.306	-0.902
H10	-0.879	-1.306	-0.902
H11	0.879	-1.306	-0.902

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5240	1.5240	1.0904	1.0904	2.1748	2.1748	2.1670	2.1670	2.1670	2.1670
C2	1.5240		2.5351	2.1492	2.1492	1.0883	3.4857	1.0896	1.0896	2.7948	2.7948
C3	1.5240	2.5351		2.1492	2.1492	3.4857	1.0883	2.7948	2.7948	1.0896	1.0896
H4	1.0904	2.1492	2.1492		1.7444	2.4932	2.4932	2.5100	3.0605	3.0605	2.5100
H5	1.0904	2.1492	2.1492	1.7444		2.4932	2.4932	3.0605	2.5100	2.5100	3.0605
H6	2.1748	1.0883	3.4857	2.4932	2.4932		4.3257	1.7599	1.7599	3.7947	3.7947
H7	2.1748	3.4857	1.0883	2.4932	2.4932	4.3257		3.7947	3.7947	1.7599	1.7599
H8	2.1670	1.0896	2.7948	2.5100	3.0605	1.7599	3.7947		1.7579	3.1492	2.6129
H9	2.1670	1.0896	2.7948	3.0605	2.5100	1.7599	3.7947	1.7579		2.6129	3.1492
H10	2.1670	2.7948	1.0896	3.0605	2.5100	3.7947	1.7599	3.1492	2.6129		1.7579
H11	2.1670	2.7948	1.0896	2.5100	3.0605	3.7947	1.7599	2.6129	3.1492	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.629	C1	C2	H8	110.927
C1	C2	H9	110.927	C1	C3	H7	111.629
C1	C3	H10	110.927	C1	C3	H11	110.927
C2	C1	C3	112.554	C2	C1	H4	109.463
C2	C1	H5	109.463	C3	C1	H4	109.463
C3	C1	H5	109.463	H4	C1	H5	106.239
H6	C2	H8	107.818	H6	C2	H9	107.818
H7	C3	H10	107.818	H7	C3	H11	107.818
H8	C2	H9	107.551	H10	C3	H11	107.551

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B2PLYP=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)