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	hartrees
Energy at 0K	-119.159459
Energy at 298.15K	-119.167823
HF Energy	-119.159459
Nuclear repulsion energy	82.818307

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	3123	3123	45.23	87.86	0.56	0.72
2	A₁	3047	3047	38.19	133.91	0.02	0.04
3	A₁	3044	3044	8.13	298.59	0.04	0.07
4	A₁	1513	1513	6.28	1.69	0.74	0.85
5	A₁	1491	1491	0.01	19.48	0.75	0.86
6	A₁	1421	1421	3.52	0.14	0.59	0.74
7	A₁	1183	1183	1.28	2.27	0.16	0.28
8	A₁	891	891	1.02	10.26	0.18	0.30
9	A₁	365	365	0.10	0.36	0.26	0.42
10	A₂	3110	3110	0.00	9.43	0.75	0.86
11	A₂	1489	1489	0.00	15.40	0.75	0.86
12	A₂	1320	1320	0.00	4.46	0.75	0.86
13	A₂	911	911	0.00	0.06	0.75	0.86
14	A₂	224	224	0.00	0.02	0.75	0.86
15	B₁	3120	3120	85.20	29.93	0.75	0.86
16	B₁	3071	3071	3.43	147.38	0.75	0.86
17	B₁	1507	1507	14.70	0.02	0.75	0.86
18	B₁	1215	1215	0.21	0.05	0.75	0.86
19	B₁	750	750	3.97	0.11	0.75	0.86
20	B₁	270	270	0.00	0.01	0.75	0.86
21	B₂	3121	3121	26.60	54.06	0.75	0.86
22	B₂	3044	3044	33.86	0.74	0.75	0.86
23	B₂	1497	1497	2.19	0.42	0.75	0.86
24	B₂	1406	1406	6.10	0.18	0.75	0.86
25	B₂	1370	1370	1.39	0.15	0.75	0.86
26	B₂	1081	1081	0.69	4.71	0.75	0.86
27	B₂	932	932	2.04	0.02	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	0.363
H7	0.000	-2.162	0.363
H8	0.880	1.309	-0.903
H9	-0.880	1.309	-0.903
H10	-0.880	-1.309	-0.903
H11	0.880	-1.309	-0.903

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5202	1.5202	1.0931	1.0931	2.1734	2.1734	2.1672	2.1672	2.1672	2.1672
C2	1.5202		2.5323	2.1478	2.1478	1.0905	3.4843	1.0917	1.0917	2.7970	2.7970
C3	1.5202	2.5323		2.1478	2.1478	3.4843	1.0905	2.7970	2.7970	1.0917	1.0917
H4	1.0931	2.1478	2.1478		1.7456	2.4915	2.4915	2.5122	3.0632	3.0632	2.5122
H5	1.0931	2.1478	2.1478	1.7456		2.4915	2.4915	3.0632	2.5122	2.5122	3.0632
H6	2.1734	1.0905	3.4843	2.4915	2.4915		4.3245	1.7621	1.7621	3.7987	3.7987
H7	2.1734	3.4843	1.0905	2.4915	2.4915	4.3245		3.7987	3.7987	1.7621	1.7621
H8	2.1672	1.0917	2.7970	2.5122	3.0632	1.7621	3.7987		1.7600	3.1553	2.6188
H9	2.1672	1.0917	2.7970	3.0632	2.5122	1.7621	3.7987	1.7600		2.6188	3.1553
H10	2.1672	2.7970	1.0917	3.0632	2.5122	3.7987	1.7621	3.1553	2.6188		1.7600
H11	2.1672	2.7970	1.0917	2.5122	3.0632	3.7987	1.7621	2.6188	3.1553	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.655	C1	C2	H8	111.084
C1	C2	H9	111.084	C1	C3	H7	111.655
C1	C3	H10	111.084	C1	C3	H11	111.084
C2	C1	C3	112.798	C2	C1	H4	109.460
C2	C1	H5	109.460	C3	C1	H4	109.460
C3	C1	H5	109.460	H4	C1	H5	105.974
H6	C2	H8	107.698	H6	C2	H9	107.698
H7	C3	H10	107.698	H7	C3	H11	107.698
H8	C2	H9	107.430	H10	C3	H11	107.430

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.079
2	C	-0.230
3	C	-0.230
4	H	0.053
5	H	0.053
6	H	0.076
7	H	0.076
8	H	0.070
9	H	0.070
10	H	0.070
11	H	0.070

<r²>	63.097
(<r²>)^1/2	7.943

All results from a given calculation for C3H8 (Propane)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₈ (Propane)