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	hartrees
Energy at 0K	-118.308742
Energy at 298.15K	-118.317275
HF Energy	-118.308742
Nuclear repulsion energy	82.871373

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	3210	2904	81.00	87.58	0.48	0.64
2	A₁	3152	2851	2.23	441.82	0.01	0.03
3	A₁	3146	2846	53.91	25.63	0.74	0.85
4	A₁	1628	1473	4.04	0.20	0.56	0.71
5	A₁	1606	1453	0.28	12.71	0.74	0.85
6	A₁	1542	1395	2.06	0.15	0.10	0.19
7	A₁	1273	1152	1.02	3.22	0.14	0.25
8	A₁	920	832	0.43	15.55	0.14	0.24
9	A₁	391	354	0.03	0.58	0.24	0.39
10	A₂	3196	2891	0.00	8.83	0.75	0.86
11	A₂	1604	1451	0.00	9.34	0.75	0.86
12	A₂	1420	1285	0.00	2.76	0.75	0.86
13	A₂	975	882	0.00	0.09	0.75	0.86
14	A₂	232	210	0.00	0.01	0.75	0.86
15	B₁	3212	2906	143.96	22.94	0.75	0.86
16	B₁	3163	2861	3.05	149.61	0.75	0.86
17	B₁	1622	1467	11.33	0.06	0.75	0.86
18	B₁	1318	1192	0.02	0.11	0.75	0.86
19	B₁	802	726	1.98	0.03	0.75	0.86
20	B₁	292	264	0.00	0.00	0.75	0.86
21	B₂	3206	2900	44.78	55.51	0.75	0.86
22	B₂	3145	2845	43.35	1.10	0.75	0.86
23	B₂	1611	1457	1.24	0.08	0.75	0.86
24	B₂	1531	1385	3.82	0.31	0.75	0.86
25	B₂	1484	1343	2.62	0.60	0.75	0.86
26	B₂	1117	1010	0.64	6.50	0.75	0.86
27	B₂	1003	907	0.79	0.17	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		1.5251	1.5251	1.0858	1.0858	2.1688	2.1688	2.1663	2.1663	2.1663	2.1663
C2	1.5251		2.5425	2.1452	2.1452	1.0840	3.4853	1.0851	1.0851	2.8050	2.8050
C3	1.5251	2.5425		2.1452	2.1452	3.4853	1.0840	2.8050	2.8050	1.0851	1.0851
H4	1.0858	2.1452	2.1452		1.7375	2.4834	2.4834	2.5059	3.0534	3.0534	2.5059
H5	1.0858	2.1452	2.1452	1.7375		2.4834	2.4834	3.0534	2.5059	2.5059	3.0534
H6	2.1688	1.0840	3.4853	2.4834	2.4834		4.3155	1.7524	1.7524	3.7983	3.7983
H7	2.1688	3.4853	1.0840	2.4834	2.4834	4.3155		3.7983	3.7983	1.7524	1.7524
H8	2.1663	1.0851	2.8050	2.5059	3.0534	1.7524	3.7983		1.7516	3.1612	2.6315
H9	2.1663	1.0851	2.8050	3.0534	2.5059	1.7524	3.7983	1.7516		2.6315	3.1612
H10	2.1663	2.8050	1.0851	3.0534	2.5059	3.7983	1.7524	3.1612	2.6315		1.7516
H11	2.1663	2.8050	1.0851	2.5059	3.0534	3.7983	1.7524	2.6315	3.1612	1.7516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.332	C1	C2	H8	111.069
C1	C2	H9	111.069	C1	C3	H7	111.332
C1	C3	H10	111.069	C1	C3	H11	111.069
C2	C1	C3	112.938	C2	C1	H4	109.351
C2	C1	H5	109.351	C3	C1	H4	109.351
C3	C1	H5	109.351	H4	C1	H5	106.280
H6	C2	H8	107.782	H6	C2	H9	107.782
H7	C3	H10	107.782	H7	C3	H11	107.782
H8	C2	H9	107.640	H10	C3	H11	107.640

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: HF/daug-cc-pVTZ

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	-0.520
2	C	-1.262
3	C	-1.262
4	H	0.383
5	H	0.383
6	H	0.357
7	H	0.357
8	H	0.391
9	H	0.391
10	H	0.391
11	H	0.391

<r²>	63.298
(<r²>)^1/2	7.956

All results from a given calculation for C3H8 (Propane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)