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	hartrees
Energy at 0K	-117.778890
Energy at 298.15K
HF Energy	-117.778890
Nuclear repulsion energy	70.540551

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'	3152	3152	16.32	69.85	0.60	0.75
2	A'	3066	3066	5.07	171.45	0.11	0.20
3	A'	3060	3060	31.02	13.12	0.49	0.66
4	A'	3038	3038	4.65	108.25	0.65	0.79
5	A'	2955	2955	21.89	206.19	0.03	0.06
6	A'	1663	1663	16.20	21.97	0.08	0.15
7	A'	1441	1441	16.00	5.91	0.63	0.77
8	A'	1399	1399	1.07	22.65	0.48	0.65
9	A'	1353	1353	3.01	4.79	0.61	0.75
10	A'	1285	1285	0.09	17.88	0.34	0.51
11	A'	1155	1155	0.35	1.19	0.75	0.86
12	A'	914	914	3.59	0.21	0.75	0.86
13	A'	912	912	4.10	5.24	0.08	0.15
14	A'	412	412	1.10	1.73	0.41	0.58
15	A"	3006	3006	14.66	90.41	0.75	0.86
16	A"	1425	1425	7.34	7.25	0.75	0.86
17	A"	1029	1029	2.05	0.65	0.75	0.86
18	A"	993	993	11.64	0.51	0.75	0.86
19	A"	902	902	42.86	1.04	0.75	0.86
20	A"	573	573	12.97	4.01	0.75	0.86
21	A"	205	205	0.59	0.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.139	-0.497	0.000
C2	0.000	0.474	0.000
C3	1.294	0.142	0.000
H4	1.613	-0.903	0.000
H5	2.079	0.899	0.000
H6	-0.271	1.536	0.000
H7	-0.782	-1.536	0.000
H8	-1.783	-0.354	0.882
H9	-1.783	-0.354	-0.882

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4973	2.5160	2.7817	3.5080	2.2110	1.0985	1.1015	1.1015
C2	1.4973		1.3360	2.1207	2.1216	1.0955	2.1571	2.1549	2.1549
C3	2.5160	1.3360		1.0926	1.0903	2.0953	2.6696	3.2395	3.2395
H4	2.7817	2.1207	1.0926		1.8616	3.0812	2.4769	3.5515	3.5515
H5	3.5080	2.1216	1.0903	1.8616		2.4338	3.7569	4.1549	4.1549
H6	2.2110	1.0955	2.0953	3.0812	2.4338		3.1142	2.5761	2.5761
H7	1.0985	2.1571	2.6696	2.4769	3.7569	3.1142		1.7829	1.7829
H8	1.1015	2.1549	3.2395	3.5515	4.1549	2.5761	1.7829		1.7638
H9	1.1015	2.1549	3.2395	3.5515	4.1549	2.5761	1.7829	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.152	C1	C2	H6	116.158
C2	C1	H7	111.474	C2	C1	H8	111.118
C2	C1	H9	111.118	C2	C3	H4	121.342
C2	C3	H5	121.625	C3	C2	H6	118.690
H4	C3	H5	117.033	H7	C1	H8	108.276
H7	C1	H9	108.276	H8	C1	H9	106.381

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: PBEPBEultrafine/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	-0.187
2	C	-0.108
3	C	-0.200
4	H	0.072
5	H	0.092
6	H	0.082
7	H	0.076
8	H	0.087
9	H	0.087

	x	y	z	Total
	-0.435	-0.050	0.000	0.438
CHELPG
AIM
ESP

	x	y	z
x	7.747	0.058	0.000
y	0.058	5.451	0.000
z	0.000	0.000	4.328

<r²>	55.513
(<r²>)^1/2	7.451

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)