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	hartrees
Energy at 0K	-119.116737
Energy at 298.15K	-119.125123
HF Energy	-119.116737
Nuclear repulsion energy	82.505421

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	3131	3131	45.52	82.68	0.61	0.75
2	A₁	3047	3047	31.30	91.37	0.16	0.28
3	A₁	3045	3045	16.87	210.93	0.00	0.00
4	A₁	1518	1518	3.69	5.77	0.74	0.85
5	A₁	1498	1498	0.00	32.64	0.75	0.86
6	A₁	1427	1427	2.45	1.48	0.74	0.85
7	A₁	1185	1185	1.17	2.75	0.35	0.52
8	A₁	890	890	0.85	10.88	0.23	0.37
9	A₁	372	372	0.13	0.24	0.16	0.28
10	A₂	3117	3117	0.00	6.83	0.75	0.86
11	A₂	1496	1496	0.00	30.95	0.75	0.86
12	A₂	1323	1323	0.00	9.10	0.75	0.86
13	A₂	915	915	0.00	0.00	0.75	0.86
14	A₂	224	224	0.00	0.00	0.75	0.86
15	B₁	3127	3127	89.38	31.00	0.75	0.86
16	B₁	3081	3081	4.07	142.09	0.75	0.86
17	B₁	1515	1515	11.88	0.06	0.75	0.86
18	B₁	1220	1220	0.26	0.61	0.75	0.86
19	B₁	754	754	3.44	0.09	0.75	0.86
20	B₁	279	279	0.01	0.00	0.75	0.86
21	B₂	3128	3128	26.44	53.64	0.75	0.86
22	B₂	3043	3043	34.22	1.58	0.75	0.86
23	B₂	1503	1503	1.61	0.35	0.75	0.86
24	B₂	1414	1414	4.94	3.24	0.75	0.86
25	B₂	1372	1372	2.48	0.00	0.75	0.86
26	B₂	1078	1078	0.47	6.20	0.75	0.86
27	B₂	937	937	2.09	0.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.588
C2	0.000	1.271	-0.260
C3	0.000	-1.271	-0.260
H4	0.877	0.000	1.246
H5	-0.877	0.000	1.246
H6	0.000	2.170	0.363
H7	0.000	-2.170	0.363
H8	0.883	1.310	-0.906
H9	-0.883	1.310	-0.906
H10	-0.883	-1.310	-0.906
H11	0.883	-1.310	-0.906

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5277	1.5277	1.0962	1.0962	2.1814	2.1814	2.1747	2.1747	2.1747	2.1747
C2	1.5277		2.5413	2.1567	2.1567	1.0938	3.4964	1.0953	1.0953	2.8030	2.8030
C3	1.5277	2.5413		2.1567	2.1567	3.4964	1.0938	2.8030	2.8030	1.0953	1.0953
H4	1.0962	2.1567	2.1567		1.7535	2.5013	2.5013	2.5196	3.0735	3.0735	2.5196
H5	1.0962	2.1567	2.1567	1.7535		2.5013	2.5013	3.0735	2.5196	2.5196	3.0735
H6	2.1814	1.0938	3.4964	2.5013	2.5013		4.3396	1.7695	1.7695	3.8077	3.8077
H7	2.1814	3.4964	1.0938	2.5013	2.5013	4.3396		3.8077	3.8077	1.7695	1.7695
H8	2.1747	1.0953	2.8030	2.5196	3.0735	1.7695	3.8077		1.7669	3.1598	2.6196
H9	2.1747	1.0953	2.8030	3.0735	2.5196	1.7695	3.8077	1.7669		2.6196	3.1598
H10	2.1747	2.8030	1.0953	3.0735	2.5196	3.8077	1.7695	3.1598	2.6196		1.7669
H11	2.1747	2.8030	1.0953	2.5196	3.0735	3.8077	1.7695	2.6196	3.1598	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.563	C1	C2	H8	110.936
C1	C2	H9	110.936	C1	C3	H7	111.563
C1	C3	H10	110.936	C1	C3	H11	110.936
C2	C1	C3	112.555	C2	C1	H4	109.465
C2	C1	H5	109.465	C3	C1	H4	109.465
C3	C1	H5	109.465	H4	C1	H5	106.227
H6	C2	H8	107.857	H6	C2	H9	107.857
H7	C3	H10	107.857	H7	C3	H11	107.857
H8	C2	H9	107.524	H10	C3	H11	107.524

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.199
2	C	-0.410
3	C	-0.410
4	H	0.118
5	H	0.118
6	H	0.132
7	H	0.132
8	H	0.130
9	H	0.130
10	H	0.130
11	H	0.130

<r²>	63.187
(<r²>)^1/2	7.949

All results from a given calculation for C3H8 (Propane)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₈ (Propane)