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	hartrees
Energy at 0K	-119.004184
Energy at 298.15K	-119.012581
HF Energy	-118.852138
Nuclear repulsion energy	82.509251

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	3147	2993	54.17	97.34	0.60	0.75
2	A₁	3068	2918	0.41	363.34	0.02	0.03
3	A₁	3067	2917	54.49	23.88	0.68	0.81
4	A₁	1539	1463	5.64	2.72	0.75	0.86
5	A₁	1519	1444	0.05	21.71	0.71	0.83
6	A₁	1448	1377	3.24	1.14	0.12	0.22
7	A₁	1196	1137	0.85	1.73	0.25	0.40
8	A₁	888	845	0.70	12.40	0.22	0.35
9	A₁	371	353	0.02	0.35	0.23	0.38
10	A₂	3137	2983	0.00	8.55	0.75	0.86
11	A₂	1518	1443	0.00	19.19	0.75	0.86
12	A₂	1332	1267	0.00	6.67	0.75	0.86
13	A₂	922	877	0.00	0.03	0.75	0.86
14	A₂	225	214	0.00	0.02	0.75	0.86
15	B₁	3146	2992	102.38	35.71	0.75	0.86
16	B₁	3100	2948	5.57	151.38	0.75	0.86
17	B₁	1534	1459	15.50	0.00	0.75	0.86
18	B₁	1235	1174	0.04	0.01	0.75	0.86
19	B₁	761	724	2.42	0.15	0.75	0.86
20	B₁	279	265	0.00	0.00	0.75	0.86
21	B₂	3145	2991	30.01	56.42	0.75	0.86
22	B₂	3065	2915	41.98	1.92	0.75	0.86
23	B₂	1524	1449	2.63	0.07	0.75	0.86
24	B₂	1433	1363	5.61	0.67	0.75	0.86
25	B₂	1388	1320	2.68	0.13	0.75	0.86
26	B₂	1079	1026	0.70	7.98	0.75	0.86
27	B₂	944	898	1.52	0.17	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	-0.904
H9	-0.882	1.313	-0.904
H10	-0.882	-1.313	-0.904
H11	0.882	-1.313	-0.904

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5289	1.5289	1.0946	1.0946	2.1814	2.1814	2.1744	2.1744	2.1744	2.1744
C2	1.5289		2.5454	2.1560	2.1560	1.0923	3.4984	1.0933	1.0933	2.8072	2.8072
C3	1.5289	2.5454		2.1560	2.1560	3.4984	1.0923	2.8072	2.8072	1.0933	1.0933
H4	1.0946	2.1560	2.1560		1.7516	2.5002	2.5002	2.5179	3.0709	3.0709	2.5179
H5	1.0946	2.1560	2.1560	1.7516		2.5002	2.5002	3.0709	2.5179	2.5179	3.0709
H6	2.1814	1.0923	3.4984	2.5002	2.5002		4.3397	1.7660	1.7660	3.8100	3.8100
H7	2.1814	3.4984	1.0923	2.5002	2.5002	4.3397		3.8100	3.8100	1.7660	1.7660
H8	2.1744	1.0933	2.8072	2.5179	3.0709	1.7660	3.8100		1.7645	3.1641	2.6264
H9	2.1744	1.0933	2.8072	3.0709	2.5179	1.7660	3.8100	1.7645		2.6264	3.1641
H10	2.1744	2.8072	1.0933	3.0709	2.5179	3.8100	1.7660	3.1641	2.6264		1.7645
H11	2.1744	2.8072	1.0933	2.5179	3.0709	3.8100	1.7660	2.6264	3.1641	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.567	C1	C2	H8	110.947
C1	C2	H9	110.947	C1	C3	H7	111.567
C1	C3	H10	110.947	C1	C3	H11	110.947
C2	C1	C3	112.691	C2	C1	H4	109.417
C2	C1	H5	109.417	C3	C1	H4	109.417
C3	C1	H5	109.417	H4	C1	H5	106.279
H6	C2	H8	107.804	H6	C2	H9	107.804
H7	C3	H10	107.804	H7	C3	H11	107.804
H8	C2	H9	107.602	H10	C3	H11	107.602

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B2PLYP=FULL/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₃H₈ (Propane)