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	hartrees
Energy at 0K	-118.977832
Energy at 298.15K	-118.986243
HF Energy	-118.315583
Nuclear repulsion energy	83.198638

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	3176	3040	33.25	80.08	0.59	0.75
2	A₁	3092	2959	32.52	63.91	0.21	0.34
3	A₁	3081	2949	7.60	371.90	0.00	0.00
4	A₁	1532	1466	5.63	2.12	0.75	0.86
5	A₁	1511	1446	0.05	13.90	0.75	0.86
6	A₁	1429	1367	3.81	0.20	0.02	0.04
7	A₁	1194	1143	0.93	2.66	0.11	0.20
8	A₁	904	865	0.91	11.14	0.14	0.24
9	A₁	370	354	0.06	0.39	0.28	0.44
10	A₂	3165	3029	0.00	7.57	0.75	0.86
11	A₂	1511	1446	0.00	11.36	0.75	0.86
12	A₂	1333	1276	0.00	2.82	0.75	0.86
13	A₂	919	879	0.00	0.15	0.75	0.86
14	A₂	224	214	0.00	0.01	0.75	0.86
15	B₁	3173	3037	66.48	24.04	0.75	0.86
16	B₁	3132	2997	2.18	133.78	0.75	0.86
17	B₁	1530	1464	14.46	0.01	0.75	0.86
18	B₁	1226	1173	0.13	0.11	0.75	0.86
19	B₁	759	726	2.97	0.07	0.75	0.86
20	B₁	283	271	0.00	0.01	0.75	0.86
21	B₂	3175	3038	21.14	46.34	0.75	0.86
22	B₂	3081	2949	28.50	1.41	0.75	0.86
23	B₂	1517	1452	2.20	0.14	0.75	0.86
24	B₂	1415	1354	5.59	0.00	0.75	0.86
25	B₂	1374	1315	1.11	0.36	0.75	0.86
26	B₂	1096	1049	0.54	4.82	0.75	0.86
27	B₂	941	900	1.87	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.589
C2	0.000	1.257	-0.259
C3	0.000	-1.257	-0.259
H4	0.870	0.000	1.240
H5	-0.870	0.000	1.240
H6	0.000	2.155	0.351
H7	0.000	-2.155	0.351
H8	0.877	1.289	-0.900
H9	-0.877	1.289	-0.900
H10	-0.877	-1.289	-0.900
H11	0.877	-1.289	-0.900

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5164	1.5164	1.0873	1.0873	2.1678	2.1678	2.1553	2.1553	2.1553	2.1553
C2	1.5164		2.5146	2.1416	2.1416	1.0850	3.4661	1.0863	1.0863	2.7679	2.7679
C3	1.5164	2.5146		2.1416	2.1416	3.4661	1.0850	2.7679	2.7679	1.0863	1.0863
H4	1.0873	2.1416	2.1416		1.7409	2.4883	2.4883	2.4982	3.0485	3.0485	2.4982
H5	1.0873	2.1416	2.1416	1.7409		2.4883	2.4883	3.0485	2.4982	2.4982	3.0485
H6	2.1678	1.0850	3.4661	2.4883	2.4883		4.3094	1.7558	1.7558	3.7669	3.7669
H7	2.1678	3.4661	1.0850	2.4883	2.4883	4.3094		3.7669	3.7669	1.7558	1.7558
H8	2.1553	1.0863	2.7679	2.4982	3.0485	1.7558	3.7669		1.7531	3.1171	2.5774
H9	2.1553	1.0863	2.7679	3.0485	2.4982	1.7558	3.7669	1.7531		2.5774	3.1171
H10	2.1553	2.7679	1.0863	3.0485	2.4982	3.7669	1.7558	3.1171	2.5774		1.7531
H11	2.1553	2.7679	1.0863	2.4982	3.0485	3.7669	1.7558	2.5774	3.1171	1.7531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.806	C1	C2	H8	110.722
C1	C2	H9	110.722	C1	C3	H7	111.806
C1	C3	H10	110.722	C1	C3	H11	110.722
C2	C1	C3	112.015	C2	C1	H4	109.573
C2	C1	H5	109.573	C3	C1	H4	109.573
C3	C1	H5	109.573	H4	C1	H5	106.374
H6	C2	H8	107.920	H6	C2	H9	107.920
H7	C3	H10	107.920	H7	C3	H11	107.920
H8	C2	H9	107.590	H10	C3	H11	107.590

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: MP2=FULL/cc-pVQZ

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: MP2=FULL/cc-pVQZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)