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	hartrees
Energy at 0K	-119.038508
Energy at 298.15K	-119.046857
HF Energy	-119.038508
Nuclear repulsion energy	82.805332

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	3113	3113	44.23	92.97	0.53	0.69
2	A₁	3037	3037	39.86	151.35	0.02	0.04
3	A₁	3034	3034	7.60	349.28	0.03	0.06
4	A₁	1505	1505	6.40	0.80	0.74	0.85
5	A₁	1483	1483	0.00	12.21	0.75	0.86
6	A₁	1413	1413	3.50	0.01	0.16	0.28
7	A₁	1179	1179	1.17	2.66	0.17	0.29
8	A₁	890	890	1.00	10.61	0.14	0.24
9	A₁	365	365	0.10	0.52	0.31	0.48
10	A₂	3099	3099	0.00	10.01	0.75	0.86
11	A₂	1482	1482	0.00	9.42	0.75	0.86
12	A₂	1315	1315	0.00	2.17	0.75	0.86
13	A₂	906	906	0.00	0.21	0.75	0.86
14	A₂	222	222	0.00	0.01	0.75	0.86
15	B₁	3109	3109	84.30	27.95	0.75	0.86
16	B₁	3060	3060	3.13	146.97	0.75	0.86
17	B₁	1500	1500	15.02	0.07	0.75	0.86
18	B₁	1211	1211	0.17	0.39	0.75	0.86
19	B₁	746	746	3.75	0.03	0.75	0.86
20	B₁	270	270	0.00	0.02	0.75	0.86
21	B₂	3111	3111	27.10	53.41	0.75	0.86
22	B₂	3034	3034	33.93	0.42	0.75	0.86
23	B₂	1489	1489	2.24	0.20	0.75	0.86
24	B₂	1398	1398	6.41	0.00	0.75	0.86
25	B₂	1363	1363	1.31	0.46	0.75	0.86
26	B₂	1079	1079	0.65	4.24	0.75	0.86
27	B₂	928	928	1.97	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.584
C2	0.000	1.265	-0.258
C3	0.000	-1.265	-0.258
H4	0.874	0.000	1.243
H5	-0.874	0.000	1.243
H6	0.000	2.163	0.362
H7	0.000	-2.163	0.362
H8	0.881	1.306	-0.904
H9	-0.881	1.306	-0.904
H10	-0.881	-1.306	-0.904
H11	0.881	-1.306	-0.904

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5199	1.5199	1.0941	1.0941	2.1748	2.1748	2.1672	2.1672	2.1672	2.1672
C2	1.5199		2.5301	2.1486	2.1486	1.0915	3.4841	1.0928	1.0928	2.7938	2.7938
C3	1.5199	2.5301		2.1486	2.1486	3.4841	1.0915	2.7938	2.7938	1.0928	1.0928
H4	1.0941	2.1486	2.1486		1.7477	2.4939	2.4939	2.5126	3.0647	3.0647	2.5126
H5	1.0941	2.1486	2.1486	1.7477		2.4939	2.4939	3.0647	2.5126	2.5126	3.0647
H6	2.1748	1.0915	3.4841	2.4939	2.4939		4.3268	1.7640	1.7640	3.7970	3.7970
H7	2.1748	3.4841	1.0915	2.4939	2.4939	4.3268		3.7970	3.7970	1.7640	1.7640
H8	2.1672	1.0928	2.7938	2.5126	3.0647	1.7640	3.7970		1.7618	3.1513	2.6128
H9	2.1672	1.0928	2.7938	3.0647	2.5126	1.7640	3.7970	1.7618		2.6128	3.1513
H10	2.1672	2.7938	1.0928	3.0647	2.5126	3.7970	1.7640	3.1513	2.6128		1.7618
H11	2.1672	2.7938	1.0928	2.5126	3.0647	3.7970	1.7640	2.6128	3.1513	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.723	C1	C2	H8	111.032
C1	C2	H9	111.032	C1	C3	H7	111.723
C1	C3	H10	111.032	C1	C3	H11	111.032
C2	C1	C3	112.675	C2	C1	H4	109.483
C2	C1	H5	109.483	C3	C1	H4	109.483
C3	C1	H5	109.483	H4	C1	H5	106.017
H6	C2	H8	107.720	H6	C2	H9	107.720
H7	C3	H10	107.720	H7	C3	H11	107.720
H8	C2	H9	107.423	H10	C3	H11	107.423

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: HSEh1PBE/daug-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	-0.129
2	C	-0.973
3	C	-0.973
4	H	0.292
5	H	0.292
6	H	0.210
7	H	0.210
8	H	0.268
9	H	0.268
10	H	0.268
11	H	0.268

<r²>	63.141
(<r²>)^1/2	7.946

All results from a given calculation for C3H8 (Propane)

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)