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	hartrees
Energy at 0K	-119.016225
Energy at 298.15K	-119.024626
HF Energy	-118.860781
Nuclear repulsion energy	82.520204

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	3125	3125	62.73	90.84	0.61	0.75
2	A₁	3053	3053	23.11	223.85	0.00	0.00
3	A₁	3052	3052	30.45	129.36	0.15	0.26
4	A₁	1547	1547	7.07	4.53	0.75	0.86
5	A₁	1525	1525	0.01	28.82	0.74	0.85
6	A₁	1452	1452	4.17	1.27	0.35	0.52
7	A₁	1197	1197	1.28	2.02	0.40	0.58
8	A₁	888	888	0.93	9.87	0.24	0.38
9	A₁	373	373	0.05	0.42	0.16	0.28
10	A₂	3114	3114	0.00	9.15	0.75	0.86
11	A₂	1525	1525	0.00	25.24	0.75	0.86
12	A₂	1342	1342	0.00	8.18	0.75	0.86
13	A₂	925	925	0.00	0.01	0.75	0.86
14	A₂	224	224	0.00	0.03	0.75	0.86
15	B₁	3125	3125	117.19	33.46	0.75	0.86
16	B₁	3078	3078	4.15	167.60	0.75	0.86
17	B₁	1544	1544	16.83	0.01	0.75	0.86
18	B₁	1237	1237	0.14	0.02	0.75	0.86
19	B₁	760	760	3.28	0.25	0.75	0.86
20	B₁	280	280	0.00	0.00	0.75	0.86
21	B₂	3122	3122	33.43	61.14	0.75	0.86
22	B₂	3049	3049	39.15	1.88	0.75	0.86
23	B₂	1532	1532	2.86	0.44	0.75	0.86
24	B₂	1436	1436	6.64	1.63	0.75	0.86
25	B₂	1390	1390	1.62	0.00	0.75	0.86
26	B₂	1078	1078	0.75	6.25	0.75	0.86
27	B₂	945	945	2.16	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.587
C2	0.000	1.272	-0.260
C3	0.000	-1.272	-0.260
H4	0.875	0.000	1.245
H5	-0.875	0.000	1.245
H6	0.000	2.170	0.363
H7	0.000	-2.170	0.363
H8	0.881	1.316	-0.905
H9	-0.881	1.316	-0.905
H10	-0.881	-1.316	-0.905
H11	0.881	-1.316	-0.905

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5282	1.5282	1.0946	1.0946	2.1814	2.1814	2.1757	2.1757	2.1757	2.1757
C2	1.5282		2.5447	2.1557	2.1557	1.0921	3.4980	1.0931	1.0931	2.8095	2.8095
C3	1.5282	2.5447		2.1557	2.1557	3.4980	1.0921	2.8095	2.8095	1.0931	1.0931
H4	1.0946	2.1557	2.1557		1.7495	2.5003	2.5003	2.5203	3.0718	3.0718	2.5203
H5	1.0946	2.1557	2.1557	1.7495		2.5003	2.5003	3.0718	2.5203	2.5203	3.0718
H6	2.1814	1.0921	3.4980	2.5003	2.5003		4.3397	1.7641	1.7641	3.8125	3.8125
H7	2.1814	3.4980	1.0921	2.5003	2.5003	4.3397		3.8125	3.8125	1.7641	1.7641
H8	2.1757	1.0931	2.8095	2.5203	3.0718	1.7641	3.8125		1.7629	3.1680	2.6322
H9	2.1757	1.0931	2.8095	3.0718	2.5203	1.7641	3.8125	1.7629		2.6322	3.1680
H10	2.1757	2.8095	1.0931	3.0718	2.5203	3.8125	1.7641	3.1680	2.6322		1.7629
H11	2.1757	2.8095	1.0931	2.5203	3.0718	3.8125	1.7641	2.6322	3.1680	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.631	C1	C2	H8	111.110
C1	C2	H9	111.110	C1	C3	H7	111.631
C1	C3	H10	111.110	C1	C3	H11	111.110
C2	C1	C3	112.733	C2	C1	H4	109.447
C2	C1	H5	109.447	C3	C1	H4	109.447
C3	C1	H5	109.447	H4	C1	H5	106.102
H6	C2	H8	107.656	H6	C2	H9	107.656
H7	C3	H10	107.656	H7	C3	H11	107.656
H8	C2	H9	107.485	H10	C3	H11	107.485

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)