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	hartrees
Energy at 0K	-118.768730
Energy at 298.15K	-118.777134
HF Energy	-118.271551
Nuclear repulsion energy	81.949459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	3009	48.04
2	A₁	3055	2931	5.62
3	A₁	3048	2925	44.73
4	A₁	1511	1450	2.74
5	A₁	1489	1429	0.13
6	A₁	1426	1368	1.17
7	A₁	1185	1137	0.67
8	A₁	898	861	0.63
9	A₁	367	352	0.03
10	A₂	3124	2997	0.00
11	A₂	1488	1428	0.00
12	A₂	1319	1265	0.00
13	A₂	908	871	0.00
14	A₂	229	220	0.00
15	B₁	3133	3006	94.67
16	B₁	3088	2963	6.36
17	B₁	1505	1444	10.05
18	B₁	1220	1170	0.08
19	B₁	753	723	1.88
20	B₁	286	274	0.00
21	B₂	3134	3006	28.00
22	B₂	3047	2924	35.27
23	B₂	1497	1436	1.03
24	B₂	1421	1363	3.61
25	B₂	1371	1316	3.63
26	B₂	1092	1047	0.22
27	B₂	932	895	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.591
C2	0.000	1.276	-0.261
C3	0.000	-1.276	-0.261
H4	0.886	0.000	1.256
H5	-0.886	0.000	1.256
H6	0.000	2.185	0.367
H7	0.000	-2.185	0.367
H8	0.893	1.315	-0.914
H9	-0.893	1.315	-0.914
H10	-0.893	-1.315	-0.914
H11	0.893	-1.315	-0.914

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5345	1.5345	1.1077	1.1077	2.1961	2.1961	2.1888	2.1888	2.1888	2.1888
C2	1.5345		2.5516	2.1714	2.1714	1.1052	3.5171	1.1066	1.1066	2.8165	2.8165
C3	1.5345	2.5516		2.1714	2.1714	3.5171	1.1052	2.8165	2.8165	1.1066	1.1066
H4	1.1077	2.1714	2.1714		1.7724	2.5194	2.5194	2.5368	3.0986	3.0986	2.5368
H5	1.1077	2.1714	2.1714	1.7724		2.5194	2.5194	3.0986	2.5368	2.5368	3.0986
H6	2.1961	1.1052	3.5171	2.5194	2.5194		4.3693	1.7878	1.7878	3.8319	3.8319
H7	2.1961	3.5171	1.1052	2.5194	2.5194	4.3693		3.8319	3.8319	1.7878	1.7878
H8	2.1888	1.1066	2.8165	2.5368	3.0986	1.7878	3.8319		1.7860	3.1784	2.6291
H9	2.1888	1.1066	2.8165	3.0986	2.5368	1.7878	3.8319	1.7860		2.6291	3.1784
H10	2.1888	2.8165	1.1066	3.0986	2.5368	3.8319	1.7878	3.1784	2.6291		1.7860
H11	2.1888	2.8165	1.1066	2.5368	3.0986	3.8319	1.7878	2.6291	3.1784	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.563	C1	C2	H8	110.897
C1	C2	H9	110.897	C1	C3	H7	111.563
C1	C3	H10	110.897	C1	C3	H11	110.897
C2	C1	C3	112.486	C2	C1	H4	109.474
C2	C1	H5	109.474	C3	C1	H4	109.474
C3	C1	H5	109.474	H4	C1	H5	106.266
H6	C2	H8	107.857	H6	C2	H9	107.857
H7	C3	H10	107.857	H7	C3	H11	107.857
H8	C2	H9	107.605	H10	C3	H11	107.605

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: QCISD/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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All results from a given calculation for C3H8 (Propane)

using model chemistry: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)