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	hartrees
Energy at 0K	-119.104160
Energy at 298.15K	-119.112437
HF Energy	-119.104160
Nuclear repulsion energy	81.968684

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	3012	3012	55.80	96.92	0.53	0.69
2	A₁	2952	2952	31.22	238.32	0.00	0.01
3	A₁	2942	2942	19.80	209.82	0.08	0.14
4	A₁	1479	1479	4.45	1.85	0.72	0.84
5	A₁	1457	1457	0.00	22.19	0.75	0.86
6	A₁	1388	1388	1.93	0.19	0.72	0.84
7	A₁	1145	1145	1.01	2.07	0.21	0.35
8	A₁	840	840	0.71	10.80	0.19	0.32
9	A₁	359	359	0.06	0.46	0.26	0.41
10	A₂	2999	2999	0.00	10.71	0.75	0.86
11	A₂	1457	1457	0.00	17.01	0.75	0.86
12	A₂	1286	1286	0.00	5.26	0.75	0.86
13	A₂	892	892	0.00	0.06	0.75	0.86
14	A₂	217	217	0.00	0.02	0.75	0.86
15	B₁	3010	3010	102.07	33.86	0.75	0.86
16	B₁	2959	2959	4.67	158.51	0.75	0.86
17	B₁	1473	1473	11.81	0.03	0.75	0.86
18	B₁	1184	1184	0.06	0.06	0.75	0.86
19	B₁	737	737	3.05	0.12	0.75	0.86
20	B₁	261	261	0.00	0.01	0.75	0.86
21	B₂	3009	3009	31.81	60.21	0.75	0.86
22	B₂	2948	2948	37.93	0.49	0.75	0.86
23	B₂	1463	1463	1.93	0.63	0.75	0.86
24	B₂	1369	1369	1.92	0.48	0.75	0.86
25	B₂	1333	1333	4.93	0.01	0.75	0.86
26	B₂	1019	1019	1.38	4.91	0.75	0.86
27	B₂	910	910	1.10	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.587
C2	0.000	1.285	-0.261
C3	0.000	-1.285	-0.261
H4	0.879	0.000	1.249
H5	-0.879	0.000	1.249
H6	0.000	2.183	0.370
H7	0.000	-2.183	0.370
H8	0.886	1.332	-0.909
H9	-0.886	1.332	-0.909
H10	-0.886	-1.332	-0.909
H11	0.886	-1.332	-0.909

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5391	1.5391	1.1000	1.1000	2.1941	2.1941	2.1900	2.1900	2.1900	2.1900
C2	1.5391		2.5694	2.1682	2.1682	1.0976	3.5248	1.0987	1.0987	2.8375	2.8375
C3	1.5391	2.5694		2.1682	2.1682	3.5248	1.0976	2.8375	2.8375	1.0987	1.0987
H4	1.1000	2.1682	2.1682		1.7572	2.5123	2.5123	2.5357	3.0892	3.0892	2.5357
H5	1.1000	2.1682	2.1682	1.7572		2.5123	2.5123	3.0892	2.5357	2.5357	3.0892
H6	2.1941	1.0976	3.5248	2.5123	2.5123		4.3666	1.7732	1.7732	3.8439	3.8439
H7	2.1941	3.5248	1.0976	2.5123	2.5123	4.3666		3.8439	3.8439	1.7732	1.7732
H8	2.1900	1.0987	2.8375	2.5357	3.0892	1.7732	3.8439		1.7719	3.1992	2.6637
H9	2.1900	1.0987	2.8375	3.0892	2.5357	1.7732	3.8439	1.7719		2.6637	3.1992
H10	2.1900	2.8375	1.0987	3.0892	2.5357	3.8439	1.7732	3.1992	2.6637		1.7719
H11	2.1900	2.8375	1.0987	2.5357	3.0892	3.8439	1.7732	2.6637	3.1992	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.534	C1	C2	H8	111.144
C1	C2	H9	111.144	C1	C3	H7	111.534
C1	C3	H10	111.144	C1	C3	H11	111.144
C2	C1	C3	113.164	C2	C1	H4	109.353
C2	C1	H5	109.353	C3	C1	H4	109.353
C3	C1	H5	109.353	H4	C1	H5	106.016
H6	C2	H8	107.675	H6	C2	H9	107.675
H7	C3	H10	107.675	H7	C3	H11	107.675
H8	C2	H9	107.478	H10	C3	H11	107.478

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: BLYP/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	-0.071
2	C	-0.231
3	C	-0.231
4	H	0.051
5	H	0.051
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>	64.650
(<r²>)^1/2	8.041

All results from a given calculation for C3H8 (Propane)

using model chemistry: BLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₈ (Propane)