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	hartrees
Energy at 0K	-119.145828
Energy at 298.15K	-119.154168
HF Energy	-119.145828
Nuclear repulsion energy	82.675710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	2984	49.01
2	A₁	3031	2914	40.64
3	A₁	3027	2911	6.50
4	A₁	1506	1448	5.84
5	A₁	1485	1428	0.00
6	A₁	1413	1359	3.17
7	A₁	1175	1130	1.25
8	A₁	881	847	1.02
9	A₁	361	347	0.10
10	A₂	3091	2972	0.00
11	A₂	1482	1425	0.00
12	A₂	1314	1264	0.00
13	A₂	908	873	0.00
14	A₂	216	207	0.00
15	B₁	3101	2982	90.02
16	B₁	3052	2935	3.59
17	B₁	1500	1442	13.81
18	B₁	1209	1163	0.21
19	B₁	748	719	3.96
20	B₁	263	253	0.00
21	B₂	3101	2982	27.02
22	B₂	3027	2911	35.81
23	B₂	1490	1433	2.04
24	B₂	1398	1344	5.36
25	B₂	1363	1311	1.86
26	B₂	1070	1029	0.76
27	B₂	927	892	2.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.584
C2	0.000	1.269	-0.258
C3	0.000	-1.269	-0.258
H4	0.874	0.000	1.242
H5	-0.874	0.000	1.242
H6	0.000	2.166	0.365
H7	0.000	-2.166	0.365
H8	0.881	1.314	-0.904
H9	-0.881	1.314	-0.904
H10	-0.881	-1.314	-0.904
H11	0.881	-1.314	-0.904

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5233	1.5233	1.0942	1.0942	2.1769	2.1769	2.1709	2.1709	2.1709	2.1709
C2	1.5233		2.5389	2.1510	2.1510	1.0918	3.4914	1.0929	1.0929	2.8043	2.8043
C3	1.5233	2.5389		2.1510	2.1510	3.4914	1.0918	2.8043	2.8043	1.0929	1.0929
H4	1.0942	2.1510	2.1510		1.7473	2.4949	2.4949	2.5159	3.0673	3.0673	2.5159
H5	1.0942	2.1510	2.1510	1.7473		2.4949	2.4949	3.0673	2.5159	2.5159	3.0673
H6	2.1769	1.0918	3.4914	2.4949	2.4949		4.3318	1.7639	1.7639	3.8067	3.8067
H7	2.1769	3.4914	1.0918	2.4949	2.4949	4.3318		3.8067	3.8067	1.7639	1.7639
H8	2.1709	1.0929	2.8043	2.5159	3.0673	1.7639	3.8067		1.7621	3.1633	2.6270
H9	2.1709	1.0929	2.8043	3.0673	2.5159	1.7639	3.8067	1.7621		2.6270	3.1633
H10	2.1709	2.8043	1.0929	3.0673	2.5159	3.8067	1.7639	3.1633	2.6270		1.7621
H11	2.1709	2.8043	1.0929	2.5159	3.0673	3.8067	1.7639	2.6270	3.1633	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.641	C1	C2	H8	111.094
C1	C2	H9	111.094	C1	C3	H7	111.641
C1	C3	H10	111.094	C1	C3	H11	111.094
C2	C1	C3	112.892	C2	C1	H4	109.435
C2	C1	H5	109.435	C3	C1	H4	109.435
C3	C1	H5	109.435	H4	C1	H5	105.972
H6	C2	H8	107.687	H6	C2	H9	107.687
H7	C3	H10	107.687	H7	C3	H11	107.687
H8	C2	H9	107.447	H10	C3	H11	107.447

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B3PW91/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	-0.145
2	C	-0.270
3	C	-0.270
4	H	0.082
5	H	0.082
6	H	0.091
7	H	0.091
8	H	0.085
9	H	0.085
10	H	0.085
11	H	0.085

<r²>	63.293
(<r²>)^1/2	7.956

All results from a given calculation for C3H8 (Propane)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)