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	hartrees
Energy at 0K	-119.003650
Energy at 298.15K	-119.012012
HF Energy	-118.848457
Nuclear repulsion energy	82.282238

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	3124	3124	51.75	91.24	0.55	0.71
2	A₁	3047	3047	36.57	105.55	0.14	0.25
3	A₁	3042	3042	15.46	392.55	0.00	0.00
4	A₁	1499	1499	4.58	0.80	0.75	0.85
5	A₁	1476	1476	0.02	12.91	0.74	0.85
6	A₁	1407	1407	2.69	0.03	0.23	0.37
7	A₁	1174	1174	0.79	3.16	0.15	0.26
8	A₁	885	885	0.74	12.91	0.13	0.23
9	A₁	368	368	0.04	0.56	0.29	0.45
10	A₂	3110	3110	0.00	9.45	0.75	0.86
11	A₂	1477	1477	0.00	10.00	0.75	0.86
12	A₂	1310	1310	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	3121	3121	100.40	24.43	0.75	0.86
16	B₁	3079	3079	2.76	149.12	0.75	0.86
17	B₁	1495	1495	12.69	0.05	0.75	0.86
18	B₁	1206	1206	0.05	0.32	0.75	0.86
19	B₁	742	742	2.53	0.04	0.75	0.86
20	B₁	273	273	0.00	0.02	0.75	0.86
21	B₂	3122	3122	31.65	53.64	0.75	0.86
22	B₂	3039	3039	36.78	0.73	0.75	0.86
23	B₂	1483	1483	1.68	0.12	0.75	0.86
24	B₂	1394	1394	5.18	0.06	0.75	0.86
25	B₂	1353	1353	1.88	0.60	0.75	0.86
26	B₂	1075	1075	0.59	5.24	0.75	0.86
27	B₂	921	921	1.27	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	-0.260
C3	0.000	-1.274	-0.260
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		1.5308	1.5308	1.1000	1.1000	2.1870	2.1870	2.1802	2.1802	2.1802	2.1802
C2	1.5308		2.5475	2.1617	2.1617	1.0980	3.5058	1.0992	1.0992	2.8111	2.8111
C3	1.5308	2.5475		2.1617	2.1617	3.5058	1.0980	2.8111	2.8111	1.0992	1.0992
H4	1.1000	2.1617	2.1617		1.7611	2.5074	2.5074	2.5248	3.0821	3.0821	2.5248
H5	1.1000	2.1617	2.1617	1.7611		2.5074	2.5074	3.0821	2.5248	2.5248	3.0821
H6	2.1870	1.0980	3.5058	2.5074	2.5074		4.3513	1.7756	1.7756	3.8193	3.8193
H7	2.1870	3.5058	1.0980	2.5074	2.5074	4.3513		3.8193	3.8193	1.7756	1.7756
H8	2.1802	1.0992	2.8111	2.5248	3.0821	1.7756	3.8193		1.7743	3.1707	2.6278
H9	2.1802	1.0992	2.8111	3.0821	2.5248	1.7756	3.8193	1.7743		2.6278	3.1707
H10	2.1802	2.8111	1.0992	3.0821	2.5248	3.8193	1.7756	3.1707	2.6278		1.7743
H11	2.1802	2.8111	1.0992	2.5248	3.0821	3.8193	1.7756	2.6278	3.1707	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.540	C1	C2	H8	110.927
C1	C2	H9	110.927	C1	C3	H7	111.540
C1	C3	H10	110.927	C1	C3	H11	110.927
C2	C1	C3	112.632	C2	C1	H4	109.415
C2	C1	H5	109.415	C3	C1	H4	109.415
C3	C1	H5	109.415	H4	C1	H5	106.353
H6	C2	H8	107.825	H6	C2	H9	107.825
H7	C3	H10	107.825	H7	C3	H11	107.825
H8	C2	H9	107.632	H10	C3	H11	107.632

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C3H8 (Propane)

using model chemistry: B2PLYP=FULL/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)