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	hartrees
Energy at 0K	-118.311051
Energy at 298.15K	-118.319590
HF Energy	-118.311051
Nuclear repulsion energy	82.875202

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	3214	2913	81.58	88.51	0.50	0.67
2	A₁	3155	2860	2.08	400.87	0.02	0.04
3	A₁	3149	2854	54.47	26.76	0.74	0.85
4	A₁	1629	1477	3.94	0.40	0.68	0.81
5	A₁	1607	1457	0.26	19.77	0.75	0.85
6	A₁	1543	1398	2.20	0.34	0.01	0.03
7	A₁	1273	1153	0.99	3.17	0.18	0.31
8	A₁	920	834	0.44	14.80	0.17	0.28
9	A₁	391	354	0.02	0.44	0.18	0.31
10	A₂	3200	2900	0.00	8.67	0.75	0.86
11	A₂	1605	1455	0.00	14.72	0.75	0.86
12	A₂	1420	1287	0.00	4.86	0.75	0.86
13	A₂	975	884	0.00	0.02	0.75	0.86
14	A₂	233	211	0.00	0.02	0.75	0.86
15	B₁	3216	2915	145.32	25.12	0.75	0.86
16	B₁	3166	2870	3.13	162.15	0.75	0.86
17	B₁	1622	1470	11.57	0.01	0.75	0.86
18	B₁	1317	1194	0.01	0.02	0.75	0.86
19	B₁	803	728	1.98	0.10	0.75	0.86
20	B₁	292	265	0.00	0.00	0.75	0.86
21	B₂	3209	2909	44.65	59.08	0.75	0.86
22	B₂	3148	2854	43.88	1.61	0.75	0.86
23	B₂	1612	1461	1.31	0.20	0.75	0.86
24	B₂	1532	1389	3.84	0.04	0.75	0.86
25	B₂	1485	1346	2.54	0.36	0.75	0.86
26	B₂	1117	1012	0.66	7.01	0.75	0.86
27	B₂	1003	909	0.80	0.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.583
C2	0.000	1.271	-0.259
C3	0.000	-1.271	-0.259
H4	0.869	0.000	1.235
H5	-0.869	0.000	1.235
H6	0.000	2.158	0.365
H7	0.000	-2.158	0.365
H8	0.876	1.316	-0.898
H9	-0.876	1.316	-0.898
H10	-0.876	-1.316	-0.898
H11	0.876	-1.316	-0.898

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5250	1.5250	1.0857	1.0857	2.1689	2.1689	2.1662	2.1662	2.1662	2.1662
C2	1.5250		2.5424	2.1452	2.1452	1.0840	3.4852	1.0850	1.0850	2.8049	2.8049
C3	1.5250	2.5424		2.1452	2.1452	3.4852	1.0840	2.8049	2.8049	1.0850	1.0850
H4	1.0857	2.1452	2.1452		1.7373	2.4835	2.4835	2.5059	3.0533	3.0533	2.5059
H5	1.0857	2.1452	2.1452	1.7373		2.4835	2.4835	3.0533	2.5059	2.5059	3.0533
H6	2.1689	1.0840	3.4852	2.4835	2.4835		4.3156	1.7522	1.7522	3.7982	3.7982
H7	2.1689	3.4852	1.0840	2.4835	2.4835	4.3156		3.7982	3.7982	1.7522	1.7522
H8	2.1662	1.0850	2.8049	2.5059	3.0533	1.7522	3.7982		1.7515	3.1610	2.6314
H9	2.1662	1.0850	2.8049	3.0533	2.5059	1.7522	3.7982	1.7515		2.6314	3.1610
H10	2.1662	2.8049	1.0850	3.0533	2.5059	3.7982	1.7522	3.1610	2.6314		1.7515
H11	2.1662	2.8049	1.0850	2.5059	3.0533	3.7982	1.7522	2.6314	3.1610	1.7515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.347	C1	C2	H8	111.072
C1	C2	H9	111.072	C1	C3	H7	111.347
C1	C3	H10	111.072	C1	C3	H11	111.072
C2	C1	C3	112.938	C2	C1	H4	109.353
C2	C1	H5	109.353	C3	C1	H4	109.353
C3	C1	H5	109.353	H4	C1	H5	106.271
H6	C2	H8	107.775	H6	C2	H9	107.775
H7	C3	H10	107.775	H7	C3	H11	107.775
H8	C2	H9	107.632	H10	C3	H11	107.632

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: HF/Def2TZVPP

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	-0.010
2	C	-0.166
3	C	-0.166
4	H	0.022
5	H	0.022
6	H	0.057
7	H	0.057
8	H	0.046
9	H	0.046
10	H	0.046
11	H	0.046

<r²>	63.311
(<r²>)^1/2	7.957

All results from a given calculation for C3H8 (Propane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₈ (Propane)