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	hartrees
Energy at 0K	-119.152122
Energy at 298.15K	-119.160519
HF Energy	-119.152122
Nuclear repulsion energy	82.743562

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	2984	45.72	88.89	0.55	0.71
2	A₁	3048	2912	32.00	104.73	0.15	0.26
3	A₁	3044	2908	16.67	326.65	0.00	0.00
4	A₁	1518	1450	6.43	1.03	0.75	0.86
5	A₁	1500	1433	0.02	20.32	0.75	0.86
6	A₁	1429	1365	3.86	0.18	0.31	0.47
7	A₁	1187	1134	1.18	2.41	0.18	0.30
8	A₁	889	849	0.92	11.18	0.17	0.30
9	A₁	375	358	0.06	0.37	0.23	0.38
10	A₂	3110	2971	0.00	8.84	0.75	0.86
11	A₂	1496	1429	0.00	15.62	0.75	0.86
12	A₂	1325	1266	0.00	4.75	0.75	0.86
13	A₂	919	878	0.00	0.04	0.75	0.86
14	A₂	225	215	0.00	0.02	0.75	0.86
15	B₁	3120	2980	90.21	26.07	0.75	0.86
16	B₁	3076	2938	2.30	153.82	0.75	0.86
17	B₁	1514	1446	15.13	0.01	0.75	0.86
18	B₁	1221	1166	0.17	0.04	0.75	0.86
19	B₁	759	725	3.54	0.10	0.75	0.86
20	B₁	279	266	0.00	0.01	0.75	0.86
21	B₂	3122	2982	27.41	54.25	0.75	0.86
22	B₂	3042	2906	33.85	1.00	0.75	0.86
23	B₂	1503	1435	2.40	0.36	0.75	0.86
24	B₂	1417	1353	6.40	0.12	0.75	0.86
25	B₂	1376	1315	0.98	0.13	0.75	0.86
26	B₂	1077	1029	0.77	5.11	0.75	0.86
27	B₂	942	899	1.92	0.05	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	0.874	0.000	1.242
H5	-0.874	0.000	1.242
H6	0.000	2.164	0.361
H7	0.000	-2.164	0.361
H8	0.881	1.306	-0.904
H9	-0.881	1.306	-0.904
H10	-0.881	-1.306	-0.904
H11	0.881	-1.306	-0.904

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5235	1.5235	1.0926	1.0926	2.1758	2.1758	2.1683	2.1683	2.1683	2.1683
C2	1.5235		2.5344	2.1505	2.1505	1.0905	3.4869	1.0919	1.0919	2.7952	2.7952
C3	1.5235	2.5344		2.1505	2.1505	3.4869	1.0905	2.7952	2.7952	1.0919	1.0919
H4	1.0926	2.1505	2.1505		1.7476	2.4947	2.4947	2.5122	3.0642	3.0642	2.5122
H5	1.0926	2.1505	2.1505	1.7476		2.4947	2.4947	3.0642	2.5122	2.5122	3.0642
H6	2.1758	1.0905	3.4869	2.4947	2.4947		4.3282	1.7638	1.7638	3.7970	3.7970
H7	2.1758	3.4869	1.0905	2.4947	2.4947	4.3282		3.7970	3.7970	1.7638	1.7638
H8	2.1683	1.0919	2.7952	2.5122	3.0642	1.7638	3.7970		1.7616	3.1507	2.6123
H9	2.1683	1.0919	2.7952	3.0642	2.5122	1.7638	3.7970	1.7616		2.6123	3.1507
H10	2.1683	2.7952	1.0919	3.0642	2.5122	3.7970	1.7638	3.1507	2.6123		1.7616
H11	2.1683	2.7952	1.0919	2.5122	3.0642	3.7970	1.7638	2.6123	3.1507	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.610	C1	C2	H8	110.925
C1	C2	H9	110.925	C1	C3	H7	111.610
C1	C3	H10	110.925	C1	C3	H11	110.925
C2	C1	C3	112.561	C2	C1	H4	109.468
C2	C1	H5	109.468	C3	C1	H4	109.468
C3	C1	H5	109.468	H4	C1	H5	106.206
H6	C2	H8	107.837	H6	C2	H9	107.837
H7	C3	H10	107.837	H7	C3	H11	107.837
H8	C2	H9	107.537	H10	C3	H11	107.537

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: wB97X-D/Def2TZVPP

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	-0.077
2	C	-0.229
3	C	-0.229
4	H	0.050
5	H	0.050
6	H	0.080
7	H	0.080
8	H	0.069
9	H	0.069
10	H	0.069
11	H	0.069

<r²>	63.169
(<r²>)^1/2	7.948

All results from a given calculation for C3H8 (Propane)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₈ (Propane)