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	hartrees
Energy at 0K	-118.998105
Energy at 298.15K	-119.006485
HF Energy	-118.998105
Nuclear repulsion energy	82.402273

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	3136	3017	40.64	99.44	0.61	0.75
2	A₁	3046	2930	0.51	365.79	0.02	0.03
3	A₁	3045	2929	50.00	22.12	0.72	0.84
4	A₁	1485	1428	4.66	4.51	0.75	0.85
5	A₁	1462	1407	0.04	32.62	0.75	0.86
6	A₁	1400	1347	2.01	1.15	0.75	0.86
7	A₁	1172	1127	1.33	1.67	0.23	0.37
8	A₁	899	865	1.18	9.49	0.24	0.39
9	A₁	366	352	0.15	0.28	0.24	0.39
10	A₂	3122	3003	0.00	9.51	0.75	0.86
11	A₂	1459	1403	0.00	29.56	0.75	0.86
12	A₂	1307	1257	0.00	6.54	0.75	0.86
13	A₂	902	868	0.00	0.08	0.75	0.86
14	A₂	229	221	0.00	0.01	0.75	0.86
15	B₁	3131	3011	80.59	44.31	0.75	0.86
16	B₁	3079	2962	6.19	168.18	0.75	0.86
17	B₁	1478	1421	13.32	0.06	0.75	0.86
18	B₁	1198	1153	0.47	0.11	0.75	0.86
19	B₁	751	722	4.30	0.10	0.75	0.86
20	B₁	281	270	0.00	0.00	0.75	0.86
21	B₂	3134	3015	24.02	64.29	0.75	0.86
22	B₂	3043	2927	34.86	1.12	0.75	0.86
23	B₂	1470	1414	1.42	0.69	0.75	0.86
24	B₂	1394	1341	6.77	1.96	0.75	0.86
25	B₂	1349	1298	2.44	0.20	0.75	0.86
26	B₂	1093	1051	0.37	6.07	0.75	0.86
27	B₂	924	889	2.14	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.583
C2	0.000	1.269	-0.258
C3	0.000	-1.269	-0.258
H4	0.881	0.000	1.249
H5	-0.881	0.000	1.249
H6	0.000	2.174	0.369
H7	0.000	-2.174	0.369
H8	0.888	1.315	-0.910
H9	-0.888	1.315	-0.910
H10	-0.888	-1.315	-0.910
H11	0.888	-1.315	-0.910

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5221	1.5221	1.1042	1.1042	2.1847	2.1847	2.1785	2.1785	2.1785	2.1785
C2	1.5221		2.5375	2.1578	2.1578	1.1011	3.4994	1.1026	1.1026	2.8085	2.8085
C3	1.5221	2.5375		2.1578	2.1578	3.4994	1.1011	2.8085	2.8085	1.1026	1.1026
H4	1.1042	2.1578	2.1578		1.7610	2.5055	2.5055	2.5279	3.0851	3.0851	2.5279
H5	1.1042	2.1578	2.1578	1.7610		2.5055	2.5055	3.0851	2.5279	2.5279	3.0851
H6	2.1847	1.1011	3.4994	2.5055	2.5055		4.3483	1.7783	1.7783	3.8203	3.8203
H7	2.1847	3.4994	1.1011	2.5055	2.5055	4.3483		3.8203	3.8203	1.7783	1.7783
H8	2.1785	1.1026	2.8085	2.5279	3.0851	1.7783	3.8203		1.7759	3.1728	2.6292
H9	2.1785	1.1026	2.8085	3.0851	2.5279	1.7783	3.8203	1.7759		2.6292	3.1728
H10	2.1785	2.8085	1.1026	3.0851	2.5279	3.8203	1.7783	3.1728	2.6292		1.7759
H11	2.1785	2.8085	1.1026	2.5279	3.0851	3.8203	1.7783	2.6292	3.1728	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.782	C1	C2	H8	111.188
C1	C2	H9	111.188	C1	C3	H7	111.782
C1	C3	H10	111.188	C1	C3	H11	111.188
C2	C1	C3	112.931	C2	C1	H4	109.471
C2	C1	H5	109.471	C3	C1	H4	109.471
C3	C1	H5	109.471	H4	C1	H5	105.776
H6	C2	H8	107.597	H6	C2	H9	107.597
H7	C3	H10	107.597	H7	C3	H11	107.597
H8	C2	H9	107.275	H10	C3	H11	107.275

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.129
2	C	-0.090
3	C	-0.090
4	H	0.036
5	H	0.036
6	H	0.038
7	H	0.038
8	H	0.040
9	H	0.040
10	H	0.040
11	H	0.040

<r²>	63.448
(<r²>)^1/2	7.965

All results from a given calculation for C3H8 (Propane)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)