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	hartrees
Energy at 0K	-119.000877
Energy at 298.15K	-119.009238
HF Energy	-118.848439
Nuclear repulsion energy	82.258372

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	3122	3122	51.99	91.34	0.55	0.71
2	A₁	3046	3046	36.65	105.07	0.14	0.25
3	A₁	3041	3041	15.41	393.48	0.00	0.00
4	A₁	1499	1499	4.55	0.82	0.75	0.86
5	A₁	1475	1475	0.02	12.92	0.74	0.85
6	A₁	1407	1407	2.66	0.03	0.23	0.37
7	A₁	1173	1173	0.79	3.17	0.15	0.26
8	A₁	885	885	0.73	12.95	0.13	0.23
9	A₁	368	368	0.04	0.56	0.29	0.45
10	A₂	3108	3108	0.00	9.47	0.75	0.86
11	A₂	1476	1476	0.00	10.01	0.75	0.86
12	A₂	1309	1309	0.00	2.36	0.75	0.86
13	A₂	901	901	0.00	0.20	0.75	0.86
14	A₂	217	217	0.00	0.01	0.75	0.86
15	B₁	3119	3119	100.74	24.43	0.75	0.86
16	B₁	3077	3077	2.76	149.34	0.75	0.86
17	B₁	1495	1495	12.63	0.05	0.75	0.86
18	B₁	1206	1206	0.05	0.32	0.75	0.86
19	B₁	742	742	2.52	0.04	0.75	0.86
20	B₁	273	273	0.00	0.02	0.75	0.86
21	B₂	3120	3120	31.75	53.74	0.75	0.86
22	B₂	3038	3038	36.84	0.73	0.75	0.86
23	B₂	1483	1483	1.67	0.12	0.75	0.86
24	B₂	1394	1394	5.16	0.06	0.75	0.86
25	B₂	1353	1353	1.89	0.60	0.75	0.86
26	B₂	1075	1075	0.59	5.26	0.75	0.86
27	B₂	921	921	1.25	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.589
C2	0.000	1.274	-0.261
C3	0.000	-1.274	-0.261
H4	0.881	0.000	1.248
H5	-0.881	0.000	1.248
H6	0.000	2.176	0.366
H7	0.000	-2.176	0.366
H8	0.887	1.314	-0.908
H9	-0.887	1.314	-0.908
H10	-0.887	-1.314	-0.908
H11	0.887	-1.314	-0.908

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5312	1.5312	1.1003	1.1003	2.1876	2.1876	2.1809	2.1809	2.1809	2.1809
C2	1.5312		2.5484	2.1623	2.1623	1.0983	3.5069	1.0995	1.0995	2.8121	2.8121
C3	1.5312	2.5484		2.1623	2.1623	3.5069	1.0983	2.8121	2.8121	1.0995	1.0995
H4	1.1003	2.1623	2.1623		1.7615	2.5080	2.5080	2.5255	3.0830	3.0830	2.5255
H5	1.1003	2.1623	2.1623	1.7615		2.5080	2.5080	3.0830	2.5255	2.5255	3.0830
H6	2.1876	1.0983	3.5069	2.5080	2.5080		4.3525	1.7761	1.7761	3.8205	3.8205
H7	2.1876	3.5069	1.0983	2.5080	2.5080	4.3525		3.8205	3.8205	1.7761	1.7761
H8	2.1809	1.0995	2.8121	2.5255	3.0830	1.7761	3.8205		1.7748	3.1718	2.6288
H9	2.1809	1.0995	2.8121	3.0830	2.5255	1.7761	3.8205	1.7748		2.6288	3.1718
H10	2.1809	2.8121	1.0995	3.0830	2.5255	3.8205	1.7761	3.1718	2.6288		1.7748
H11	2.1809	2.8121	1.0995	2.5255	3.0830	3.8205	1.7761	2.6288	3.1718	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.536	C1	C2	H8	110.928
C1	C2	H9	110.928	C1	C3	H7	111.536
C1	C3	H10	110.928	C1	C3	H11	110.928
C2	C1	C3	112.640	C2	C1	H4	109.415
C2	C1	H5	109.415	C3	C1	H4	109.415
C3	C1	H5	109.415	H4	C1	H5	106.345
H6	C2	H8	107.826	H6	C2	H9	107.826
H7	C3	H10	107.826	H7	C3	H11	107.826
H8	C2	H9	107.632	H10	C3	H11	107.632

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B2PLYP/daug-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	0.916
2	C	1.102
3	C	1.102
4	H	-0.670
5	H	-0.670
6	H	-0.374
7	H	-0.374
8	H	-0.258
9	H	-0.258
10	H	-0.258
11	H	-0.258

<r²>	64.074
(<r²>)^1/2	8.005

All results from a given calculation for C3H8 (Propane)

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)