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	hartrees
Energy at 0K	-119.115437
Energy at 298.15K	-119.123748
HF Energy	-119.115437
Nuclear repulsion energy	82.348242

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	3044	3002	58.40	96.26	0.55	0.71
2	A₁	2973	2933	38.09	205.85	0.01	0.01
3	A₁	2967	2926	17.58	245.31	0.06	0.11
4	A₁	1485	1464	4.37	1.94	0.73	0.84
5	A₁	1463	1443	0.00	20.90	0.75	0.86
6	A₁	1393	1374	2.17	0.18	0.75	0.86
7	A₁	1154	1139	1.03	2.06	0.18	0.31
8	A₁	856	845	0.81	10.46	0.18	0.31
9	A₁	365	360	0.08	0.40	0.26	0.42
10	A₂	3030	2989	0.00	10.34	0.75	0.86
11	A₂	1462	1442	0.00	16.32	0.75	0.86
12	A₂	1293	1275	0.00	4.79	0.75	0.86
13	A₂	897	884	0.00	0.08	0.75	0.86
14	A₂	219	216	0.00	0.02	0.75	0.86
15	B₁	3042	3000	108.31	31.93	0.75	0.86
16	B₁	2990	2949	4.37	159.03	0.75	0.86
17	B₁	1480	1460	11.98	0.03	0.75	0.86
18	B₁	1190	1174	0.10	0.09	0.75	0.86
19	B₁	741	730	3.35	0.12	0.75	0.86
20	B₁	268	265	0.00	0.01	0.75	0.86
21	B₂	3041	3000	33.76	58.12	0.75	0.86
22	B₂	2969	2929	42.40	0.61	0.75	0.86
23	B₂	1469	1449	1.78	0.55	0.75	0.86
24	B₂	1374	1355	2.70	0.42	0.75	0.86
25	B₂	1339	1321	3.98	0.04	0.75	0.86
26	B₂	1037	1023	1.09	4.72	0.75	0.86
27	B₂	916	903	1.38	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.588
C2	0.000	1.274	-0.260
C3	0.000	-1.274	-0.260
H4	0.877	0.000	1.248
H5	-0.877	0.000	1.248
H6	0.000	2.175	0.364
H7	0.000	-2.175	0.364
H8	0.884	1.315	-0.907
H9	-0.884	1.315	-0.907
H10	-0.884	-1.315	-0.907
H11	0.884	-1.315	-0.907

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5306	1.5306	1.0979	1.0979	2.1864	2.1864	2.1787	2.1787	2.1787	2.1787
C2	1.5306		2.5488	2.1604	2.1604	1.0954	3.5052	1.0966	1.0966	2.8118	2.8118
C3	1.5306	2.5488		2.1604	2.1604	3.5052	1.0954	2.8118	2.8118	1.0966	1.0966
H4	1.0979	2.1604	2.1604		1.7547	2.5063	2.5063	2.5248	3.0785	3.0785	2.5248
H5	1.0979	2.1604	2.1604	1.7547		2.5063	2.5063	3.0785	2.5248	2.5248	3.0785
H6	2.1864	1.0954	3.5052	2.5063	2.5063		4.3497	1.7710	1.7710	3.8180	3.8180
H7	2.1864	3.5052	1.0954	2.5063	2.5063	4.3497		3.8180	3.8180	1.7710	1.7710
H8	2.1787	1.0966	2.8118	2.5248	3.0785	1.7710	3.8180		1.7683	3.1694	2.6302
H9	2.1787	1.0966	2.8118	3.0785	2.5248	1.7710	3.8180	1.7683		2.6302	3.1694
H10	2.1787	2.8118	1.0966	3.0785	2.5248	3.8180	1.7710	3.1694	2.6302		1.7683
H11	2.1787	2.8118	1.0966	2.5248	3.0785	3.8180	1.7710	2.6302	3.1694	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.656	C1	C2	H8	110.974
C1	C2	H9	110.974	C1	C3	H7	111.656
C1	C3	H10	110.974	C1	C3	H11	110.974
C2	C1	C3	112.730	C2	C1	H4	109.450
C2	C1	H5	109.450	C3	C1	H4	109.450
C3	C1	H5	109.450	H4	C1	H5	106.092
H6	C2	H8	107.795	H6	C2	H9	107.795
H7	C3	H10	107.795	H7	C3	H11	107.795
H8	C2	H9	107.468	H10	C3	H11	107.468

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B97D3/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	-0.026
2	C	-0.164
3	C	-0.164
4	H	0.029
5	H	0.029
6	H	0.052
7	H	0.052
8	H	0.048
9	H	0.048
10	H	0.048
11	H	0.048

<r²>	63.814
(<r²>)^1/2	7.988

All results from a given calculation for C3H8 (Propane)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₈ (Propane)