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	hartrees
Energy at 0K	-118.288229
Energy at 298.15K	-118.296776
HF Energy	-118.288229
Nuclear repulsion energy	82.664095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	2949	73.99
2	A₁	3159	2885	0.13
3	A₁	3151	2876	58.56
4	A₁	1614	1474	3.86
5	A₁	1590	1452	0.22
6	A₁	1533	1400	2.22
7	A₁	1265	1155	0.94
8	A₁	931	850	0.47
9	A₁	391	357	0.03
10	A₂	3215	2935	0.00
11	A₂	1590	1452	0.00
12	A₂	1409	1286	0.00
13	A₂	963	880	0.00
14	A₂	231	211	0.00
15	B₁	3230	2949	136.73
16	B₁	3179	2903	4.17
17	B₁	1608	1468	11.15
18	B₁	1302	1188	0.03
19	B₁	794	725	1.89
20	B₁	291	266	0.00
21	B₂	3226	2945	42.35
22	B₂	3151	2877	41.23
23	B₂	1597	1458	0.98
24	B₂	1528	1396	4.17
25	B₂	1469	1341	2.93
26	B₂	1128	1030	0.44
27	B₂	997	910	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.583
C2	0.000	1.271	-0.258
C3	0.000	-1.271	-0.258
H4	0.874	0.000	1.240
H5	-0.874	0.000	1.240
H6	0.000	2.164	0.367
H7	0.000	-2.164	0.367
H8	0.881	1.316	-0.903
H9	-0.881	1.316	-0.903
H10	-0.881	-1.316	-0.903
H11	0.881	-1.316	-0.903

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5241	1.5241	1.0936	1.0936	2.1747	2.1747	2.1719	2.1719	2.1719	2.1719
C2	1.5241		2.5414	2.1505	2.1505	1.0908	3.4913	1.0924	1.0924	2.8080	2.8080
C3	1.5241	2.5414		2.1505	2.1505	3.4913	1.0908	2.8080	2.8080	1.0924	1.0924
H4	1.0936	2.1505	2.1505		1.7483	2.4917	2.4917	2.5150	3.0669	3.0669	2.5150
H5	1.0936	2.1505	2.1505	1.7483		2.4917	2.4917	3.0669	2.5150	2.5150	3.0669
H6	2.1747	1.0908	3.4913	2.4917	2.4917		4.3279	1.7629	1.7629	3.8083	3.8083
H7	2.1747	3.4913	1.0908	2.4917	2.4917	4.3279		3.8083	3.8083	1.7629	1.7629
H8	2.1719	1.0924	2.8080	2.5150	3.0669	1.7629	3.8083		1.7619	3.1681	2.6330
H9	2.1719	1.0924	2.8080	3.0669	2.5150	1.7629	3.8083	1.7619		2.6330	3.1681
H10	2.1719	2.8080	1.0924	3.0669	2.5150	3.8083	1.7629	3.1681	2.6330		1.7619
H11	2.1719	2.8080	1.0924	2.5150	3.0669	3.8083	1.7629	2.6330	3.1681	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.464	C1	C2	H8	111.138
C1	C2	H9	111.138	C1	C3	H7	111.464
C1	C3	H10	111.138	C1	C3	H11	111.138
C2	C1	C3	112.972	C2	C1	H4	109.375
C2	C1	H5	109.375	C3	C1	H4	109.375
C3	C1	H5	109.375	H4	C1	H5	106.139
H6	C2	H8	107.710	H6	C2	H9	107.710
H7	C3	H10	107.710	H7	C3	H11	107.710
H8	C2	H9	107.496	H10	C3	H11	107.496

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: HF/Sadlej_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	-1.354
2	C	3.162
3	C	3.162
4	H	-0.665
5	H	-0.665
6	H	-0.548
7	H	-0.548
8	H	-0.636
9	H	-0.636
10	H	-0.636
11	H	-0.636

<r²>	63.524
(<r²>)^1/2	7.970

All results from a given calculation for C3H8 (Propane)

using model chemistry: HF/Sadlej_pVTZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)