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	hartrees
Energy at 0K	-119.101874
Energy at 298.15K	-119.110225
HF Energy	-119.101874
Nuclear repulsion energy	82.417508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	2994	51.81
2	A₁	3051	2919	25.70
3	A₁	3048	2916	23.43
4	A₁	1539	1472	4.68
5	A₁	1516	1451	0.00
6	A₁	1443	1381	2.67
7	A₁	1189	1137	1.54
8	A₁	891	852	1.06
9	A₁	365	349	0.17
10	A₂	3118	2983	0.00
11	A₂	1515	1449	0.00
12	A₂	1330	1272	0.00
13	A₂	919	879	0.00
14	A₂	220	211	0.00
15	B₁	3128	2993	96.97
16	B₁	3078	2945	6.08
17	B₁	1533	1467	13.27
18	B₁	1224	1171	0.37
19	B₁	756	723	4.62
20	B₁	273	261	0.00
21	B₂	3127	2992	28.18
22	B₂	3048	2916	36.95
23	B₂	1523	1457	1.98
24	B₂	1429	1367	5.48
25	B₂	1381	1321	2.80
26	B₂	1081	1035	0.40
27	B₂	938	898	3.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.585
C2	0.000	1.273	-0.259
C3	0.000	-1.273	-0.259
H4	0.877	0.000	1.246
H5	-0.877	0.000	1.246
H6	0.000	2.172	0.367
H7	0.000	-2.172	0.367
H8	0.884	1.318	-0.907
H9	-0.884	1.318	-0.907
H10	-0.884	-1.318	-0.907
H11	0.884	-1.318	-0.907

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5272	1.5272	1.0985	1.0985	2.1830	2.1830	2.1779	2.1779	2.1779	2.1779
C2	1.5272		2.5455	2.1576	2.1576	1.0960	3.5013	1.0970	1.0970	2.8126	2.8126
C3	1.5272	2.5455		2.1576	2.1576	3.5013	1.0960	2.8126	2.8126	1.0970	1.0970
H4	1.0985	2.1576	2.1576		1.7546	2.5020	2.5020	2.5239	3.0780	3.0780	2.5239
H5	1.0985	2.1576	2.1576	1.7546		2.5020	2.5020	3.0780	2.5239	2.5239	3.0780
H6	2.1830	1.0960	3.5013	2.5020	2.5020		4.3442	1.7707	1.7707	3.8188	3.8188
H7	2.1830	3.5013	1.0960	2.5020	2.5020	4.3442		3.8188	3.8188	1.7707	1.7707
H8	2.1779	1.0970	2.8126	2.5239	3.0780	1.7707	3.8188		1.7688	3.1737	2.6351
H9	2.1779	1.0970	2.8126	3.0780	2.5239	1.7707	3.8188	1.7688		2.6351	3.1737
H10	2.1779	2.8126	1.0970	3.0780	2.5239	3.8188	1.7707	3.1737	2.6351		1.7688
H11	2.1779	2.8126	1.0970	2.5239	3.0780	3.8188	1.7707	2.6351	3.1737	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.588	C1	C2	H8	111.120
C1	C2	H9	111.120	C1	C3	H7	111.588
C1	C3	H10	111.120	C1	C3	H11	111.120
C2	C1	C3	112.889	C2	C1	H4	109.428
C2	C1	H5	109.428	C3	C1	H4	109.428
C3	C1	H5	109.428	H4	C1	H5	106.008
H6	C2	H8	107.689	H6	C2	H9	107.689
H7	C3	H10	107.689	H7	C3	H11	107.689
H8	C2	H9	107.444	H10	C3	H11	107.444

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B3PW91/6-31G*

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	-0.302
2	C	-0.502
3	C	-0.502
4	H	0.160
5	H	0.160
6	H	0.165
7	H	0.165
8	H	0.164
9	H	0.164
10	H	0.164
11	H	0.164

	x	y	z	Total
	0.000	0.000	0.055	0.055
CHELPG
AIM
ESP	0.003	0.000	0.020	0.020

<r²>	63.368
(<r²>)^1/2	7.960

All results from a given calculation for C3H8 (Propane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₃H₈ (Propane)