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	hartrees
Energy at 0K	-119.078981
Energy at 298.15K
HF Energy	-118.883801
Nuclear repulsion energy	82.775875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3114	2986	48.10
2	A₁	3046	2921	34.10
3	A₁	3043	2918	12.95
4	A₁	1528	1465	5.10
5	A₁	1507	1445	0.00
6	A₁	1432	1373	2.64
7	A₁	1189	1140	0.94
8	A₁	883	847	0.71
9	A₁	369	354	0.05
10	A₂	3102	2975	0.00
11	A₂	1506	1445	0.00
12	A₂	1330	1276	0.00
13	A₂	918	880	0.00
14	A₂	217	209	0.00
15	B₁	3112	2985	89.88
16	B₁	3065	2940	3.53
17	B₁	1524	1461	12.94
18	B₁	1227	1176	0.06
19	B₁	753	723	2.71
20	B₁	271	260	0.00
21	B₂	3112	2984	28.66
22	B₂	3043	2918	34.45
23	B₂	1511	1450	1.95
24	B₂	1415	1357	4.15
25	B₂	1380	1323	2.49
26	B₂	1071	1027	0.79
27	B₂	939	900	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.587
C2	0.000	1.268	-0.259
C3	0.000	-1.268	-0.259
H4	0.873	0.000	1.241
H5	-0.873	0.000	1.241
H6	0.000	2.163	0.360
H7	0.000	-2.163	0.360
H8	0.880	1.307	-0.902
H9	-0.880	1.307	-0.902
H10	-0.880	-1.307	-0.902
H11	0.880	-1.307	-0.902

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5241	1.5241	1.0912	1.0912	2.1749	2.1749	2.1676	2.1676	2.1676	2.1676
C2	1.5241		2.5354	2.1497	2.1497	1.0890	3.4864	1.0902	1.0902	2.7957	2.7957
C3	1.5241	2.5354		2.1497	2.1497	3.4864	1.0890	2.7957	2.7957	1.0902	1.0902
H4	1.0912	2.1497	2.1497		1.7456	2.4934	2.4934	2.5107	3.0618	3.0618	2.5107
H5	1.0912	2.1497	2.1497	1.7456		2.4934	2.4934	3.0618	2.5107	2.5107	3.0618
H6	2.1749	1.0890	3.4864	2.4934	2.4934		4.3263	1.7609	1.7609	3.7960	3.7960
H7	2.1749	3.4864	1.0890	2.4934	2.4934	4.3263		3.7960	3.7960	1.7609	1.7609
H8	2.1676	1.0902	2.7957	2.5107	3.0618	1.7609	3.7960		1.7591	3.1507	2.6139
H9	2.1676	1.0902	2.7957	3.0618	2.5107	1.7609	3.7960	1.7591		2.6139	3.1507
H10	2.1676	2.7957	1.0902	3.0618	2.5107	3.7960	1.7609	3.1507	2.6139		1.7591
H11	2.1676	2.7957	1.0902	2.5107	3.0618	3.7960	1.7609	2.6139	3.1507	1.7591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.597	C1	C2	H8	110.934
C1	C2	H9	110.934	C1	C3	H7	111.597
C1	C3	H10	110.934	C1	C3	H11	110.934
C2	C1	C3	112.568	C2	C1	H4	109.458
C2	C1	H5	109.458	C3	C1	H4	109.458
C3	C1	H5	109.458	H4	C1	H5	106.242
H6	C2	H8	107.818	H6	C2	H9	107.818
H7	C3	H10	107.818	H7	C3	H11	107.818
H8	C2	H9	107.571	H10	C3	H11	107.571

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B2PLYP=FULLultrafine/aug-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	-0.230
2	C	-0.811
3	C	-0.811
4	H	0.203
5	H	0.203
6	H	0.231
7	H	0.231
8	H	0.246
9	H	0.246
10	H	0.246
11	H	0.246

<r²>	63.369
(<r²>)^1/2	7.960

All results from a given calculation for C3H8 (Propane)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)