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	hartrees
Energy at 0K	-119.075895
Energy at 298.15K	-119.084267
HF Energy	-119.075895
Nuclear repulsion energy	82.554128

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	3145	2995	45.10	106.49	0.57	0.73
2	A₁	3066	2919	46.54	44.26	0.42	0.60
3	A₁	3062	2916	6.60	357.58	0.01	0.02
4	A₁	1519	1447	6.23	3.23	0.75	0.86
5	A₁	1499	1428	0.02	24.70	0.73	0.84
6	A₁	1426	1358	4.49	1.12	0.23	0.37
7	A₁	1181	1124	0.84	1.95	0.24	0.39
8	A₁	894	851	0.87	12.76	0.23	0.37
9	A₁	373	355	0.03	0.33	0.20	0.34
10	A₂	3131	2981	0.00	8.34	0.75	0.86
11	A₂	1497	1426	0.00	22.63	0.75	0.86
12	A₂	1315	1252	0.00	7.33	0.75	0.86
13	A₂	912	868	0.00	0.03	0.75	0.86
14	A₂	218	207	0.00	0.01	0.75	0.86
15	B₁	3140	2990	93.69	32.09	0.75	0.86
16	B₁	3097	2949	3.64	164.14	0.75	0.86
17	B₁	1516	1443	17.21	0.00	0.75	0.86
18	B₁	1213	1155	0.09	0.05	0.75	0.86
19	B₁	753	717	2.48	0.17	0.75	0.86
20	B₁	279	266	0.00	0.00	0.75	0.86
21	B₂	3144	2993	28.75	58.43	0.75	0.86
22	B₂	3061	2914	36.25	1.69	0.75	0.86
23	B₂	1504	1432	2.86	0.07	0.75	0.86
24	B₂	1415	1347	7.27	1.04	0.75	0.86
25	B₂	1364	1299	1.26	0.16	0.75	0.86
26	B₂	1082	1030	0.47	8.59	0.75	0.86
27	B₂	933	888	2.20	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.592
C2	0.000	1.267	-0.261
C3	0.000	-1.267	-0.261
H4	0.878	0.000	1.249
H5	-0.878	0.000	1.249
H6	0.000	2.170	0.356
H7	0.000	-2.170	0.356
H8	0.884	1.301	-0.907
H9	-0.884	1.301	-0.907
H10	-0.884	-1.301	-0.907
H11	0.884	-1.301	-0.907

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5275	1.5275	1.0962	1.0962	2.1832	2.1832	2.1728	2.1728	2.1728	2.1728
C2	1.5275		2.5345	2.1576	2.1576	1.0937	3.4926	1.0952	1.0952	2.7920	2.7920
C3	1.5275	2.5345		2.1576	2.1576	3.4926	1.0937	2.7920	2.7920	1.0952	1.0952
H4	1.0962	2.1576	2.1576		1.7551	2.5056	2.5056	2.5181	3.0729	3.0729	2.5181
H5	1.0962	2.1576	2.1576	1.7551		2.5056	2.5056	3.0729	2.5181	2.5181	3.0729
H6	2.1832	1.0937	3.4926	2.5056	2.5056		4.3409	1.7696	1.7696	3.7984	3.7984
H7	2.1832	3.4926	1.0937	2.5056	2.5056	4.3409		3.7984	3.7984	1.7696	1.7696
H8	2.1728	1.0952	2.7920	2.5181	3.0729	1.7696	3.7984		1.7673	3.1457	2.6023
H9	2.1728	1.0952	2.7920	3.0729	2.5181	1.7696	3.7984	1.7673		2.6023	3.1457
H10	2.1728	2.7920	1.0952	3.0729	2.5181	3.7984	1.7696	3.1457	2.6023		1.7673
H11	2.1728	2.7920	1.0952	2.5181	3.0729	3.7984	1.7696	2.6023	3.1457	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.729	C1	C2	H8	110.798
C1	C2	H9	110.798	C1	C3	H7	111.729
C1	C3	H10	110.798	C1	C3	H11	110.798
C2	C1	C3	112.119	C2	C1	H4	109.547
C2	C1	H5	109.547	C3	C1	H4	109.547
C3	C1	H5	109.547	H4	C1	H5	106.367
H6	C2	H8	107.890	H6	C2	H9	107.890
H7	C3	H10	107.890	H7	C3	H11	107.890
H8	C2	H9	107.574	H10	C3	H11	107.574

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: M06-2X/6-31+G**

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	-0.238
2	C	-0.495
3	C	-0.495
4	H	0.153
5	H	0.153
6	H	0.156
7	H	0.156
8	H	0.153
9	H	0.153
10	H	0.153
11	H	0.153

<r²>	63.495
(<r²>)^1/2	7.968

All results from a given calculation for C3H8 (Propane)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for C₃H₈ (Propane)