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	hartrees
Energy at 0K	-119.146411
Energy at 298.15K	-119.154761
HF Energy	-119.146411
Nuclear repulsion energy	82.679246

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	3100	2992	46.95	90.68	0.54	0.70
2	A₁	3028	2922	33.22	220.13	0.01	0.01
3	A₁	3024	2918	14.16	275.64	0.05	0.09
4	A₁	1504	1452	6.14	0.86	0.74	0.85
5	A₁	1483	1431	0.00	12.34	0.75	0.86
6	A₁	1412	1363	3.06	0.03	0.16	0.27
7	A₁	1175	1134	1.24	2.51	0.16	0.28
8	A₁	881	850	0.94	10.79	0.14	0.24
9	A₁	362	350	0.10	0.54	0.33	0.49
10	A₂	3088	2980	0.00	10.43	0.75	0.86
11	A₂	1482	1430	0.00	9.60	0.75	0.86
12	A₂	1313	1267	0.00	2.26	0.75	0.86
13	A₂	906	875	0.00	0.19	0.75	0.86
14	A₂	219	212	0.00	0.01	0.75	0.86
15	B₁	3098	2990	86.62	29.80	0.75	0.86
16	B₁	3048	2942	3.68	144.58	0.75	0.86
17	B₁	1499	1447	14.23	0.07	0.75	0.86
18	B₁	1208	1166	0.16	0.33	0.75	0.86
19	B₁	745	719	3.75	0.03	0.75	0.86
20	B₁	266	257	0.00	0.02	0.75	0.86
21	B₂	3098	2990	26.94	54.11	0.75	0.86
22	B₂	3025	2919	36.04	0.46	0.75	0.86
23	B₂	1488	1437	2.12	0.24	0.75	0.86
24	B₂	1396	1347	5.41	0.00	0.75	0.86
25	B₂	1361	1314	1.85	0.40	0.75	0.86
26	B₂	1070	1032	0.76	4.29	0.75	0.86
27	B₂	927	895	1.88	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.583
C2	0.000	1.270	-0.258
C3	0.000	-1.270	-0.258
H4	0.874	0.000	1.242
H5	-0.874	0.000	1.242
H6	0.000	2.166	0.366
H7	0.000	-2.166	0.366
H8	0.881	1.315	-0.903
H9	-0.881	1.315	-0.903
H10	-0.881	-1.315	-0.903
H11	0.881	-1.315	-0.903

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5229	1.5229	1.0942	1.0942	2.1765	2.1765	2.1710	2.1710	2.1710	2.1710
C2	1.5229		2.5392	2.1505	2.1505	1.0918	3.4914	1.0929	1.0929	2.8056	2.8056
C3	1.5229	2.5392		2.1505	2.1505	3.4914	1.0918	2.8056	2.8056	1.0929	1.0929
H4	1.0942	2.1505	2.1505		1.7472	2.4941	2.4941	2.5160	3.0673	3.0673	2.5160
H5	1.0942	2.1505	2.1505	1.7472		2.4941	2.4941	3.0673	2.5160	2.5160	3.0673
H6	2.1765	1.0918	3.4914	2.4941	2.4941		4.3312	1.7638	1.7638	3.8078	3.8078
H7	2.1765	3.4914	1.0918	2.4941	2.4941	4.3312		3.8078	3.8078	1.7638	1.7638
H8	2.1710	1.0929	2.8056	2.5160	3.0673	1.7638	3.8078		1.7619	3.1651	2.6294
H9	2.1710	1.0929	2.8056	3.0673	2.5160	1.7638	3.8078	1.7619		2.6294	3.1651
H10	2.1710	2.8056	1.0929	3.0673	2.5160	3.8078	1.7638	3.1651	2.6294		1.7619
H11	2.1710	2.8056	1.0929	2.5160	3.0673	3.8078	1.7638	2.6294	3.1651	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.632	C1	C2	H8	111.126
C1	C2	H9	111.126	C1	C3	H7	111.632
C1	C3	H10	111.126	C1	C3	H11	111.126
C2	C1	C3	112.964	C2	C1	H4	109.421
C2	C1	H5	109.421	C3	C1	H4	109.421
C3	C1	H5	109.421	H4	C1	H5	105.950
H6	C2	H8	107.670	H6	C2	H9	107.670
H7	C3	H10	107.670	H7	C3	H11	107.670
H8	C2	H9	107.422	H10	C3	H11	107.422

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B3PW91/aug-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	-0.154
2	C	-0.705
3	C	-0.705
4	H	0.164
5	H	0.164
6	H	0.185
7	H	0.185
8	H	0.216
9	H	0.216
10	H	0.216
11	H	0.216

<r²>	63.327
(<r²>)^1/2	7.958

All results from a given calculation for C3H8 (Propane)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)