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	hartrees
Energy at 0K	-119.005023
Energy at 298.15K	-119.013400
HF Energy	-119.005023
Nuclear repulsion energy	82.588939

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	3144	3000	45.20	86.83	0.62	0.76
2	A₁	3058	2918	41.68	72.37	0.04	0.08
3	A₁	3056	2916	5.89	249.21	0.04	0.09
4	A₁	1524	1454	4.36	8.68	0.74	0.85
5	A₁	1500	1432	0.01	38.04	0.75	0.86
6	A₁	1430	1365	2.87	2.36	0.72	0.84
7	A₁	1186	1132	1.45	2.85	0.45	0.62
8	A₁	896	855	1.10	9.78	0.27	0.43
9	A₁	368	351	0.16	0.21	0.12	0.22
10	A₂	3131	2988	0.00	7.77	0.75	0.86
11	A₂	1499	1431	0.00	36.87	0.75	0.86
12	A₂	1322	1262	0.00	10.74	0.75	0.86
13	A₂	912	871	0.00	0.00	0.75	0.86
14	A₂	228	217	0.00	0.00	0.75	0.86
15	B₁	3140	2997	87.64	36.67	0.75	0.86
16	B₁	3091	2950	5.42	144.63	0.75	0.86
17	B₁	1519	1449	12.98	0.09	0.75	0.86
18	B₁	1217	1162	0.41	0.72	0.75	0.86
19	B₁	752	718	4.56	0.15	0.75	0.86
20	B₁	279	266	0.00	0.00	0.75	0.86
21	B₂	3142	2998	25.98	56.16	0.75	0.86
22	B₂	3055	2915	33.57	1.45	0.75	0.86
23	B₂	1508	1439	1.89	0.53	0.75	0.86
24	B₂	1419	1354	6.27	4.84	0.75	0.86
25	B₂	1370	1308	2.00	0.00	0.75	0.86
26	B₂	1087	1037	0.31	6.11	0.75	0.86
27	B₂	934	891	3.09	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.585
C2	0.000	1.269	-0.259
C3	0.000	-1.269	-0.259
H4	0.876	0.000	1.246
H5	-0.876	0.000	1.246
H6	0.000	2.169	0.364
H7	0.000	-2.169	0.364
H8	0.883	1.312	-0.906
H9	-0.883	1.312	-0.906
H10	-0.883	-1.312	-0.906
H11	0.883	-1.312	-0.906

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5235	1.5235	1.0973	1.0973	2.1802	2.1802	2.1732	2.1732	2.1732	2.1732
C2	1.5235		2.5373	2.1540	2.1540	1.0944	3.4934	1.0957	1.0957	2.8029	2.8029
C3	1.5235	2.5373		2.1540	2.1540	3.4934	1.0944	2.8029	2.8029	1.0957	1.0957
H4	1.0973	2.1540	2.1540		1.7520	2.4999	2.4999	2.5199	3.0731	3.0731	2.5199
H5	1.0973	2.1540	2.1540	1.7520		2.4999	2.4999	3.0731	2.5199	2.5199	3.0731
H6	2.1802	1.0944	3.4934	2.4999	2.4999		4.3378	1.7683	1.7683	3.8086	3.8086
H7	2.1802	3.4934	1.0944	2.4999	2.4999	4.3378		3.8086	3.8086	1.7683	1.7683
H8	2.1732	1.0957	2.8029	2.5199	3.0731	1.7683	3.8086		1.7659	3.1621	2.6231
H9	2.1732	1.0957	2.8029	3.0731	2.5199	1.7683	3.8086	1.7659		2.6231	3.1621
H10	2.1732	2.8029	1.0957	3.0731	2.5199	3.8086	1.7683	3.1621	2.6231		1.7659
H11	2.1732	2.8029	1.0957	2.5199	3.0731	3.8086	1.7683	2.6231	3.1621	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.722	C1	C2	H8	111.085
C1	C2	H9	111.085	C1	C3	H7	111.722
C1	C3	H10	111.085	C1	C3	H11	111.085
C2	C1	C3	112.756	C2	C1	H4	109.477
C2	C1	H5	109.477	C3	C1	H4	109.477
C3	C1	H5	109.477	H4	C1	H5	105.950
H6	C2	H8	107.684	H6	C2	H9	107.684
H7	C3	H10	107.684	H7	C3	H11	107.684
H8	C2	H9	107.384	H10	C3	H11	107.384

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: HSEh1PBE/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	-0.240
2	C	-0.384
3	C	-0.384
4	H	0.124
5	H	0.124
6	H	0.127
7	H	0.127
8	H	0.127
9	H	0.127
10	H	0.127
11	H	0.127

<r²>	63.148
(<r²>)^1/2	7.947

All results from a given calculation for C3H8 (Propane)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₃H₈ (Propane)