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	hartrees
Energy at 0K	-119.158077
Energy at 298.15K	-119.166487
HF Energy	-119.158077
Nuclear repulsion energy	82.771741

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	3119	3119	47.32	88.82	0.54	0.70
2	A₁	3043	3043	32.07	112.12	0.13	0.23
3	A₁	3039	3039	17.39	339.29	0.00	0.00
4	A₁	1517	1517	6.38	0.78	0.75	0.86
5	A₁	1499	1499	0.02	16.18	0.75	0.86
6	A₁	1428	1428	3.80	0.09	0.38	0.55
7	A₁	1187	1187	1.29	2.35	0.14	0.24
8	A₁	889	889	0.96	11.12	0.15	0.27
9	A₁	376	376	0.08	0.45	0.29	0.45
10	A₂	3105	3105	0.00	9.27	0.75	0.86
11	A₂	1495	1495	0.00	12.10	0.75	0.86
12	A₂	1325	1325	0.00	3.29	0.75	0.86
13	A₂	920	920	0.00	0.11	0.75	0.86
14	A₂	228	228	0.00	0.01	0.75	0.86
15	B₁	3115	3115	92.59	25.17	0.75	0.86
16	B₁	3071	3071	2.28	150.75	0.75	0.86
17	B₁	1514	1514	14.79	0.03	0.75	0.86
18	B₁	1220	1220	0.20	0.11	0.75	0.86
19	B₁	759	759	3.66	0.07	0.75	0.86
20	B₁	281	281	0.00	0.01	0.75	0.86
21	B₂	3116	3116	28.24	53.76	0.75	0.86
22	B₂	3037	3037	34.51	0.89	0.75	0.86
23	B₂	1501	1501	2.30	0.28	0.75	0.86
24	B₂	1416	1416	6.44	0.01	0.75	0.86
25	B₂	1375	1375	0.88	0.22	0.75	0.86
26	B₂	1077	1077	0.76	4.86	0.75	0.86
27	B₂	942	942	1.96	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.586
C2	0.000	1.267	-0.259
C3	0.000	-1.267	-0.259
H4	0.873	0.000	1.242
H5	-0.873	0.000	1.242
H6	0.000	2.163	0.361
H7	0.000	-2.163	0.361
H8	0.880	1.306	-0.903
H9	-0.880	1.306	-0.903
H10	-0.880	-1.306	-0.903
H11	0.880	-1.306	-0.903

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5233	1.5233	1.0919	1.0919	2.1748	2.1748	2.1677	2.1677	2.1677	2.1677
C2	1.5233		2.5341	2.1497	2.1497	1.0898	3.4858	1.0912	1.0912	2.7947	2.7947
C3	1.5233	2.5341		2.1497	2.1497	3.4858	1.0898	2.7947	2.7947	1.0912	1.0912
H4	1.0919	2.1497	2.1497		1.7467	2.4935	2.4935	2.5112	3.0629	3.0629	2.5112
H5	1.0919	2.1497	2.1497	1.7467		2.4935	2.4935	3.0629	2.5112	2.5112	3.0629
H6	2.1748	1.0898	3.4858	2.4935	2.4935		4.3262	1.7627	1.7627	3.7957	3.7957
H7	2.1748	3.4858	1.0898	2.4935	2.4935	4.3262		3.7957	3.7957	1.7627	1.7627
H8	2.1677	1.0912	2.7947	2.5112	3.0629	1.7627	3.7957		1.7606	3.1500	2.6121
H9	2.1677	1.0912	2.7947	3.0629	2.5112	1.7627	3.7957	1.7606		2.6121	3.1500
H10	2.1677	2.7947	1.0912	3.0629	2.5112	3.7957	1.7627	3.1500	2.6121		1.7606
H11	2.1677	2.7947	1.0912	2.5112	3.0629	3.7957	1.7627	2.6121	3.1500	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.588	C1	C2	H8	110.929
C1	C2	H9	110.929	C1	C3	H7	111.588
C1	C3	H10	110.929	C1	C3	H11	110.929
C2	C1	C3	112.561	C2	C1	H4	109.464
C2	C1	H5	109.464	C3	C1	H4	109.464
C3	C1	H5	109.464	H4	C1	H5	106.222
H6	C2	H8	107.840	H6	C2	H9	107.840
H7	C3	H10	107.840	H7	C3	H11	107.840
H8	C2	H9	107.545	H10	C3	H11	107.545

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: wB97X-D/cc-pVQZ

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	0.065
2	C	0.024
3	C	0.024
4	H	-0.023
5	H	-0.023
6	H	-0.008
7	H	-0.008
8	H	-0.013
9	H	-0.013
10	H	-0.013
11	H	-0.013

<r²>	63.119
(<r²>)^1/2	7.945

All results from a given calculation for C3H8 (Propane)

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)