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	hartrees
Energy at 0K	-117.774284
Energy at 298.15K
HF Energy	-117.774284
Nuclear repulsion energy	70.722175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3259	3112	16.62	68.30	0.63	0.77
2	A'	3172	3029	9.23	153.06	0.15	0.27
3	A'	3163	3020	26.03	23.09	0.33	0.49
4	A'	3142	3000	7.13	100.54	0.70	0.82
5	A'	3047	2910	24.29	174.13	0.03	0.06
6	A'	1734	1656	17.34	37.89	0.06	0.11
7	A'	1495	1427	18.17	7.18	0.63	0.77
8	A'	1450	1385	1.36	23.42	0.53	0.70
9	A'	1407	1343	2.88	6.13	0.73	0.85
10	A'	1325	1265	0.07	19.38	0.33	0.49
11	A'	1195	1141	0.49	1.66	0.71	0.83
12	A'	944	902	6.76	1.84	0.16	0.28
13	A'	941	899	0.67	4.73	0.09	0.17
14	A'	425	405	0.93	1.86	0.45	0.62
15	A"	3111	2971	15.57	91.81	0.75	0.86
16	A"	1480	1413	9.71	8.50	0.75	0.86
17	A"	1068	1020	3.28	0.73	0.75	0.86
18	A"	1026	980	14.41	0.88	0.75	0.86
19	A"	943	900	58.69	3.41	0.75	0.86
20	A"	591	564	15.63	3.33	0.75	0.86
21	A"	206	197	0.74	0.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.138	-0.496	0.000
C2	0.000	0.474	0.000
C3	1.291	0.141	0.000
H4	1.609	-0.900	0.000
H5	2.073	0.895	0.000
H6	-0.268	1.531	0.000
H7	-0.782	-1.530	0.000
H8	-1.777	-0.354	0.880
H9	-1.777	-0.354	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4951	2.5114	2.7760	3.4993	2.2060	1.0941	1.0967	1.0967
C2	1.4951		1.3337	2.1155	2.1155	1.0907	2.1513	2.1486	2.1486
C3	2.5114	1.3337		1.0881	1.0860	2.0892	2.6628	3.2302	3.2302
H4	2.7760	2.1155	1.0881		1.8538	3.0712	2.4719	3.5405	3.5405
H5	3.4993	2.1155	1.0860	1.8538		2.4261	3.7458	4.1421	4.1421
H6	2.2060	1.0907	2.0892	3.0712	2.4261		3.1044	2.5698	2.5698
H7	1.0941	2.1513	2.6628	2.4719	3.7458	3.1044		1.7748	1.7748
H8	1.0967	2.1486	3.2302	3.5405	4.1421	2.5698	1.7748		1.7593
H9	1.0967	2.1486	3.2302	3.5405	4.1421	2.5698	1.7748	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.095	C1	C2	H6	116.227
C2	C1	H7	111.439	C2	C1	H8	111.062
C2	C1	H9	111.062	C2	C3	H4	121.407
C2	C3	H5	121.583	C3	C2	H6	118.679
H4	C3	H5	117.010	H7	C1	H8	108.215
H7	C1	H9	108.215	H8	C1	H9	106.664

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: HSEh1PBE/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	-0.686
2	C	0.098
3	C	-0.382
4	H	0.147
5	H	0.152
6	H	0.153
7	H	0.168
8	H	0.175
9	H	0.175

	x	y	z	Total
	-0.442	-0.053	0.000	0.445
CHELPG
AIM
ESP

	x	y	z
x	7.332	-0.116	0.000
y	-0.116	4.947	0.000
z	0.000	0.000	4.218

<r²>	55.252
(<r²>)^1/2	7.433

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)