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	hartrees
Energy at 0K	-119.156312
Energy at 298.15K	-119.164686
HF Energy	-119.156312
Nuclear repulsion energy	82.812243

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	3120	2993	47.52	89.96	0.56	0.72
2	A₁	3045	2921	40.49	112.56	0.03	0.06
3	A₁	3042	2918	6.38	308.32	0.04	0.07
4	A₁	1513	1451	5.88	1.89	0.74	0.85
5	A₁	1492	1431	0.00	20.26	0.75	0.86
6	A₁	1421	1363	3.40	0.25	0.62	0.77
7	A₁	1183	1134	1.25	1.90	0.16	0.28
8	A₁	890	854	1.04	10.04	0.18	0.30
9	A₁	364	349	0.11	0.36	0.28	0.44
10	A₂	3107	2980	0.00	9.58	0.75	0.86
11	A₂	1490	1429	0.00	15.97	0.75	0.86
12	A₂	1320	1266	0.00	4.24	0.75	0.86
13	A₂	911	873	0.00	0.10	0.75	0.86
14	A₂	224	215	0.00	0.01	0.75	0.86
15	B₁	3117	2990	88.60	30.32	0.75	0.86
16	B₁	3068	2943	3.43	152.72	0.75	0.86
17	B₁	1507	1446	14.04	0.01	0.75	0.86
18	B₁	1215	1166	0.22	0.03	0.75	0.86
19	B₁	750	719	3.99	0.10	0.75	0.86
20	B₁	270	259	0.00	0.01	0.75	0.86
21	B₂	3117	2990	27.15	56.47	0.75	0.86
22	B₂	3042	2918	34.23	0.76	0.75	0.86
23	B₂	1497	1436	2.12	0.45	0.75	0.86
24	B₂	1406	1349	5.82	0.36	0.75	0.86
25	B₂	1370	1314	1.50	0.14	0.75	0.86
26	B₂	1080	1036	0.67	4.80	0.75	0.86
27	B₂	932	894	2.13	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.583
C2	0.000	1.266	-0.258
C3	0.000	-1.266	-0.258
H4	0.873	0.000	1.241
H5	-0.873	0.000	1.241
H6	0.000	2.162	0.364
H7	0.000	-2.162	0.364
H8	0.880	1.310	-0.903
H9	-0.880	1.310	-0.903
H10	-0.880	-1.310	-0.903
H11	0.880	-1.310	-0.903

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5204	1.5204	1.0930	1.0930	2.1734	2.1734	2.1674	2.1674	2.1674	2.1674
C2	1.5204		2.5329	2.1478	2.1478	1.0905	3.4846	1.0917	1.0917	2.7977	2.7977
C3	1.5204	2.5329		2.1478	2.1478	3.4846	1.0905	2.7977	2.7977	1.0917	1.0917
H4	1.0930	2.1478	2.1478		1.7456	2.4914	2.4914	2.5122	3.0632	3.0632	2.5122
H5	1.0930	2.1478	2.1478	1.7456		2.4914	2.4914	3.0632	2.5122	2.5122	3.0632
H6	2.1734	1.0905	3.4846	2.4914	2.4914		4.3245	1.7621	1.7621	3.7991	3.7991
H7	2.1734	3.4846	1.0905	2.4914	2.4914	4.3245		3.7991	3.7991	1.7621	1.7621
H8	2.1674	1.0917	2.7977	2.5122	3.0632	1.7621	3.7991		1.7600	3.1559	2.6196
H9	2.1674	1.0917	2.7977	3.0632	2.5122	1.7621	3.7991	1.7600		2.6196	3.1559
H10	2.1674	2.7977	1.0917	3.0632	2.5122	3.7991	1.7621	3.1559	2.6196		1.7600
H11	2.1674	2.7977	1.0917	2.5122	3.0632	3.7991	1.7621	2.6196	3.1559	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.640	C1	C2	H8	111.088
C1	C2	H9	111.088	C1	C3	H7	111.640
C1	C3	H10	111.088	C1	C3	H11	111.088
C2	C1	C3	112.811	C2	C1	H4	109.453
C2	C1	H5	109.453	C3	C1	H4	109.453
C3	C1	H5	109.453	H4	C1	H5	105.989
H6	C2	H8	107.701	H6	C2	H9	107.701
H7	C3	H10	107.701	H7	C3	H11	107.701
H8	C2	H9	107.432	H10	C3	H11	107.432

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: mPW1PW91/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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Number	Element	Mulliken
1	C	-0.136
2	C	-0.257
3	C	-0.257
4	H	0.077
5	H	0.077
6	H	0.086
7	H	0.086
8	H	0.081
9	H	0.081
10	H	0.081
11	H	0.081

<r²>	63.093
(<r²>)^1/2	7.943

All results from a given calculation for C3H8 (Propane)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)