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	hartrees
Energy at 0K	-118.461463
Energy at 298.15K	-118.469885
HF Energy	-118.461463
Nuclear repulsion energy	82.194890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3125	3003	43.69
2	A₁	3054	2936	23.51
3	A₁	3049	2931	10.71
4	A₁	1570	1509	7.98
5	A₁	1549	1489	1.32
6	A₁	1464	1407	6.59
7	A₁	1204	1158	3.28
8	A₁	876	842	1.41
9	A₁	377	362	0.39
10	A₂	3115	2994	0.00
11	A₂	1551	1491	0.00
12	A₂	1357	1304	0.00
13	A₂	954	917	0.00
14	A₂	225	216	0.00
15	B₁	3130	3009	78.83
16	B₁	3082	2963	0.89
17	B₁	1570	1509	18.48
18	B₁	1243	1195	1.42
19	B₁	775	745	7.94
20	B₁	277	266	0.00
21	B₂	3121	3000	23.64
22	B₂	3047	2928	29.55
23	B₂	1557	1496	3.97
24	B₂	1446	1390	9.04
25	B₂	1392	1338	2.25
26	B₂	1062	1020	2.28
27	B₂	962	925	5.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.600
C2	0.000	1.273	-0.265
C3	0.000	-1.273	-0.265
H4	0.883	0.000	1.252
H5	-0.883	0.000	1.252
H6	0.000	2.177	0.356
H7	0.000	-2.177	0.356
H8	0.888	1.299	-0.909
H9	-0.888	1.299	-0.909
H10	-0.888	-1.299	-0.909
H11	0.888	-1.299	-0.909

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5389	1.5389	1.0984	1.0984	2.1905	2.1905	2.1799	2.1799	2.1799	2.1799
C2	1.5389		2.5462	2.1688	2.1688	1.0967	3.5055	1.0974	1.0974	2.7961	2.7961
C3	1.5389	2.5462		2.1688	2.1688	3.5055	1.0967	2.7961	2.7961	1.0974	1.0974
H4	1.0984	2.1688	2.1688		1.7669	2.5145	2.5145	2.5218	3.0818	3.0818	2.5218
H5	1.0984	2.1688	2.1688	1.7669		2.5145	2.5145	3.0818	2.5218	2.5218	3.0818
H6	2.1905	1.0967	3.5055	2.5145	2.5145		4.3538	1.7779	1.7779	3.8040	3.8040
H7	2.1905	3.5055	1.0967	2.5145	2.5145	4.3538		3.8040	3.8040	1.7779	1.7779
H8	2.1799	1.0974	2.7961	2.5218	3.0818	1.7779	3.8040		1.7759	3.1466	2.5976
H9	2.1799	1.0974	2.7961	3.0818	2.5218	1.7779	3.8040	1.7759		2.5976	3.1466
H10	2.1799	2.7961	1.0974	3.0818	2.5218	3.8040	1.7779	3.1466	2.5976		1.7759
H11	2.1799	2.7961	1.0974	2.5218	3.0818	3.8040	1.7779	2.5976	3.1466	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.316	C1	C2	H8	110.441
C1	C2	H9	110.441	C1	C3	H7	111.316
C1	C3	H10	110.441	C1	C3	H11	110.441
C2	C1	C3	111.634	C2	C1	H4	109.503
C2	C1	H5	109.503	C3	C1	H4	109.503
C3	C1	H5	109.503	H4	C1	H5	107.086
H6	C2	H8	108.256	H6	C2	H9	108.256
H7	C3	H10	108.256	H7	C3	H11	108.256
H8	C2	H9	108.028	H10	C3	H11	108.028

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B3PW91/3-21G

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	-0.444
2	C	-0.609
3	C	-0.609
4	H	0.211
5	H	0.211
6	H	0.207
7	H	0.207
8	H	0.206
9	H	0.206
10	H	0.206
11	H	0.206

<r²>	63.489
(<r²>)^1/2	7.968

All results from a given calculation for C3H8 (Propane)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₃H₈ (Propane)