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	hartrees
Energy at 0K	-119.007739
Energy at 298.15K	-119.016108
HF Energy	-119.007739
Nuclear repulsion energy	82.548905

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	2994	48.06	102.64	0.59	0.74
2	A₁	3051	2913	52.99	24.81	0.75	0.86
3	A₁	3051	2913	1.33	380.04	0.01	0.03
4	A₁	1513	1445	7.49	3.23	0.75	0.86
5	A₁	1493	1425	0.00	21.84	0.72	0.84
6	A₁	1422	1358	4.68	0.97	0.25	0.40
7	A₁	1180	1127	1.22	1.48	0.22	0.37
8	A₁	893	852	1.10	10.82	0.23	0.37
9	A₁	368	352	0.06	0.32	0.25	0.40
10	A₂	3123	2982	0.00	9.47	0.75	0.86
11	A₂	1491	1423	0.00	20.19	0.75	0.86
12	A₂	1315	1256	0.00	6.31	0.75	0.86
13	A₂	909	868	0.00	0.03	0.75	0.86
14	A₂	224	214	0.00	0.02	0.75	0.86
15	B₁	3132	2991	92.36	35.93	0.75	0.86
16	B₁	3084	2945	4.63	159.47	0.75	0.86
17	B₁	1509	1441	18.52	0.00	0.75	0.86
18	B₁	1211	1157	0.23	0.00	0.75	0.86
19	B₁	751	717	3.79	0.16	0.75	0.86
20	B₁	276	264	0.00	0.01	0.75	0.86
21	B₂	3134	2992	27.54	58.71	0.75	0.86
22	B₂	3048	2910	40.73	1.29	0.75	0.86
23	B₂	1498	1430	3.13	0.15	0.75	0.86
24	B₂	1411	1347	8.86	0.97	0.75	0.86
25	B₂	1364	1302	1.13	0.14	0.75	0.86
26	B₂	1084	1035	0.62	7.18	0.75	0.86
27	B₂	931	889	2.60	0.08	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	0.877	0.000	1.246
H5	-0.877	0.000	1.246
H6	0.000	2.170	0.364
H7	0.000	-2.170	0.364
H8	0.884	1.312	-0.906
H9	-0.884	1.312	-0.906
H10	-0.884	-1.312	-0.906
H11	0.884	-1.312	-0.906

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5244	1.5244	1.0976	1.0976	2.1812	2.1812	2.1741	2.1741	2.1741	2.1741
C2	1.5244		2.5386	2.1549	2.1549	1.0949	3.4952	1.0962	1.0962	2.8041	2.8041
C3	1.5244	2.5386		2.1549	2.1549	3.4952	1.0949	2.8041	2.8041	1.0962	1.0962
H4	1.0976	2.1549	2.1549		1.7535	2.5010	2.5010	2.5203	3.0742	3.0742	2.5203
H5	1.0976	2.1549	2.1549	1.7535		2.5010	2.5010	3.0742	2.5203	2.5203	3.0742
H6	2.1812	1.0949	3.4952	2.5010	2.5010		4.3399	1.7691	1.7691	3.8102	3.8102
H7	2.1812	3.4952	1.0949	2.5010	2.5010	4.3399		3.8102	3.8102	1.7691	1.7691
H8	2.1741	1.0962	2.8041	2.5203	3.0742	1.7691	3.8102		1.7671	3.1636	2.6241
H9	2.1741	1.0962	2.8041	3.0742	2.5203	1.7691	3.8102	1.7671		2.6241	3.1636
H10	2.1741	2.8041	1.0962	3.0742	2.5203	3.8102	1.7691	3.1636	2.6241		1.7671
H11	2.1741	2.8041	1.0962	2.5203	3.0742	3.8102	1.7691	2.6241	3.1636	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.714	C1	C2	H8	111.070
C1	C2	H9	111.070	C1	C3	H7	111.714
C1	C3	H10	111.070	C1	C3	H11	111.070
C2	C1	C3	112.744	C2	C1	H4	109.461
C2	C1	H5	109.461	C3	C1	H4	109.461
C3	C1	H5	109.461	H4	C1	H5	106.033
H6	C2	H8	107.684	H6	C2	H9	107.684
H7	C3	H10	107.684	H7	C3	H11	107.684
H8	C2	H9	107.424	H10	C3	H11	107.424

All results from a given calculation for C₃H₈ (Propane)

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

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	-0.214
2	C	-0.539
3	C	-0.539
4	H	0.160
5	H	0.160
6	H	0.163
7	H	0.163
8	H	0.161
9	H	0.161
10	H	0.161
11	H	0.161

<r²>	63.500
(<r²>)^1/2	7.969

All results from a given calculation for C3H8 (Propane)

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

States and conformations

All results from a given calculation for C₃H₈ (Propane)