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	hartrees
Energy at 0K	-118.811906
Energy at 298.15K	-118.820361
HF Energy	-118.281216
Nuclear repulsion energy	82.931623

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	3208	3015	28.91	71.02	0.67	0.80
2	A₁	3120	2932	26.49	49.62	0.26	0.41
3	A₁	3113	2926	4.97	221.94	0.00	0.01
4	A₁	1557	1463	3.75	8.45	0.74	0.85
5	A₁	1533	1441	0.04	27.08	0.75	0.86
6	A₁	1449	1362	2.98	1.28	0.74	0.85
7	A₁	1205	1133	1.27	2.72	0.31	0.47
8	A₁	914	859	1.02	10.05	0.21	0.35
9	A₁	373	351	0.18	0.22	0.14	0.25
10	A₂	3203	3011	0.00	5.31	0.75	0.86
11	A₂	1536	1444	0.00	29.21	0.75	0.86
12	A₂	1351	1270	0.00	7.75	0.75	0.86
13	A₂	929	873	0.00	0.01	0.75	0.86
14	A₂	238	223	0.00	0.00	0.75	0.86
15	B₁	3210	3018	54.15	32.33	0.75	0.86
16	B₁	3166	2975	4.09	114.91	0.75	0.86
17	B₁	1555	1461	11.81	0.06	0.75	0.86
18	B₁	1238	1163	0.36	0.86	0.75	0.86
19	B₁	765	719	3.86	0.09	0.75	0.86
20	B₁	292	274	0.00	0.00	0.75	0.86
21	B₂	3206	3014	16.14	43.68	0.75	0.86
22	B₂	3112	2925	24.13	2.69	0.75	0.86
23	B₂	1543	1450	1.68	0.16	0.75	0.86
24	B₂	1436	1350	4.53	2.91	0.75	0.86
25	B₂	1390	1306	2.04	0.01	0.75	0.86
26	B₂	1107	1041	0.30	5.79	0.75	0.86
27	B₂	951	894	2.71	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.592
C2	0.000	1.260	-0.261
C3	0.000	-1.260	-0.261
H4	0.873	0.000	1.245
H5	-0.873	0.000	1.245
H6	0.000	2.161	0.351
H7	0.000	-2.161	0.351
H8	0.879	1.293	-0.903
H9	-0.879	1.293	-0.903
H10	-0.879	-1.293	-0.903
H11	0.879	-1.293	-0.903

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5212	1.5212	1.0911	1.0911	2.1745	2.1745	2.1636	2.1636	2.1636	2.1636
C2	1.5212		2.5202	2.1491	2.1491	1.0891	3.4755	1.0898	1.0898	2.7761	2.7761
C3	1.5212	2.5202		2.1491	2.1491	3.4755	1.0891	2.7761	2.7761	1.0898	1.0898
H4	1.0911	2.1491	2.1491		1.7470	2.4967	2.4967	2.5080	3.0598	3.0598	2.5080
H5	1.0911	2.1491	2.1491	1.7470		2.4967	2.4967	3.0598	2.5080	2.5080	3.0598
H6	2.1745	1.0891	3.4755	2.4967	2.4967		4.3224	1.7608	1.7608	3.7790	3.7790
H7	2.1745	3.4755	1.0891	2.4967	2.4967	4.3224		3.7790	3.7790	1.7608	1.7608
H8	2.1636	1.0898	2.7761	2.5080	3.0598	1.7608	3.7790		1.7589	3.1280	2.5866
H9	2.1636	1.0898	2.7761	3.0598	2.5080	1.7608	3.7790	1.7589		2.5866	3.1280
H10	2.1636	2.7761	1.0898	3.0598	2.5080	3.7790	1.7608	3.1280	2.5866		1.7589
H11	2.1636	2.7761	1.0898	2.5080	3.0598	3.7790	1.7608	2.5866	3.1280	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.759	C1	C2	H8	110.834
C1	C2	H9	110.834	C1	C3	H7	111.759
C1	C3	H10	110.834	C1	C3	H11	110.834
C2	C1	C3	111.860	C2	C1	H4	109.614
C2	C1	H5	109.614	C3	C1	H4	109.614
C3	C1	H5	109.614	H4	C1	H5	106.373
H6	C2	H8	107.823	H6	C2	H9	107.823
H7	C3	H10	107.823	H7	C3	H11	107.823
H8	C2	H9	107.598	H10	C3	H11	107.598

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: MP2=FULL/6-31G(2df,p)

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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All results from a given calculation for C3H8 (Propane)

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₈ (Propane)