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	hartrees
Energy at 0K	-117.719604
Energy at 298.15K	-117.727859
HF Energy	-117.719604
Nuclear repulsion energy	81.757674

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	3525	3525	2.42	33.95	0.72	0.84
2	A₁	3383	3383	3.95	33.96	0.17	0.29
3	A₁	3349	3349	1.35	74.94	0.00	0.01
4	A₁	1716	1716	3.01	7.32	0.74	0.85
5	A₁	1686	1686	0.11	34.19	0.75	0.86
6	A₁	1603	1603	0.89	3.15	0.67	0.80
7	A₁	1293	1293	3.32	4.98	0.51	0.68
8	A₁	967	967	1.23	9.10	0.29	0.45
9	A₁	391	391	0.42	0.23	0.30	0.46
10	A₂	3522	3522	0.00	2.70	0.75	0.86
11	A₂	1699	1699	0.00	30.77	0.75	0.86
12	A₂	1438	1438	0.00	14.86	0.75	0.86
13	A₂	1010	1010	0.00	0.01	0.75	0.86
14	A₂	216	216	0.00	0.00	0.75	0.86
15	B₁	3525	3525	5.15	21.18	0.75	0.86
16	B₁	3489	3489	1.11	50.42	0.75	0.86
17	B₁	1707	1707	6.74	0.90	0.75	0.86
18	B₁	1341	1341	1.08	3.45	0.75	0.86
19	B₁	820	820	6.92	0.02	0.75	0.86
20	B₁	263	263	0.00	0.01	0.75	0.86
21	B₂	3523	3523	0.85	21.21	0.75	0.86
22	B₂	3349	3349	3.07	2.44	0.75	0.86
23	B₂	1705	1705	1.00	0.00	0.75	0.86
24	B₂	1595	1595	1.26	5.97	0.75	0.86
25	B₂	1522	1522	4.48	0.15	0.75	0.86
26	B₂	1171	1171	0.33	7.55	0.75	0.86
27	B₂	1037	1037	3.41	0.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.598
C2	0.000	1.286	-0.266
C3	0.000	-1.286	-0.266
H4	0.887	0.000	1.251
H5	-0.887	0.000	1.251
H6	0.000	2.181	0.371
H7	0.000	-2.181	0.371
H8	0.890	1.319	-0.909
H9	-0.890	1.319	-0.909
H10	-0.890	-1.319	-0.909
H11	0.890	-1.319	-0.909

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5496	1.5496	1.1017	1.1017	2.1931	2.1931	2.1919	2.1919	2.1919	2.1919
C2	1.5496		2.5727	2.1780	2.1780	1.0987	3.5258	1.0988	1.0988	2.8275	2.8275
C3	1.5496	2.5727		2.1780	2.1780	3.5258	1.0987	2.8275	2.8275	1.0988	1.0988
H4	1.1017	2.1780	2.1780		1.7743	2.5138	2.5138	2.5314	3.0931	3.0931	2.5314
H5	1.1017	2.1780	2.1780	1.7743		2.5138	2.5138	3.0931	2.5314	2.5314	3.0931
H6	2.1931	1.0987	3.5258	2.5138	2.5138		4.3626	1.7821	1.7821	3.8322	3.8322
H7	2.1931	3.5258	1.0987	2.5138	2.5138	4.3626		3.8322	3.8322	1.7821	1.7821
H8	2.1919	1.0988	2.8275	2.5314	3.0931	1.7821	3.8322		1.7805	3.1828	2.6382
H9	2.1919	1.0988	2.8275	3.0931	2.5314	1.7821	3.8322	1.7805		2.6382	3.1828
H10	2.1919	2.8275	1.0988	3.0931	2.5314	3.8322	1.7821	3.1828	2.6382		1.7805
H11	2.1919	2.8275	1.0988	2.5314	3.0931	3.8322	1.7821	2.6382	3.1828	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.653	C1	C2	H8	110.558
C1	C2	H9	110.558	C1	C3	H7	110.653
C1	C3	H10	110.558	C1	C3	H11	110.558
C2	C1	C3	112.223	C2	C1	H4	109.306
C2	C1	H5	109.306	C3	C1	H4	109.306
C3	C1	H5	109.306	H4	C1	H5	107.268
H6	C2	H8	108.380	H6	C2	H9	108.380
H7	C3	H10	108.380	H7	C3	H11	108.380
H8	C2	H9	108.228	H10	C3	H11	108.228

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: wB97X-D/STO-3G

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	-0.127
2	C	-0.221
3	C	-0.221
4	H	0.069
5	H	0.069
6	H	0.072
7	H	0.072
8	H	0.072
9	H	0.072
10	H	0.072
11	H	0.072

<r²>	63.354
(<r²>)^1/2	7.960

All results from a given calculation for C3H8 (Propane)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for C₃H₈ (Propane)