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	hartrees
Energy at 0K	-117.773950
Energy at 298.15K
HF Energy	-117.773950
Nuclear repulsion energy	70.857293

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'	3236	3102	23.30	67.52	0.63	0.77
2	A'	3156	3025	15.78	128.71	0.15	0.26
3	A'	3146	3015	30.34	41.05	0.25	0.40
4	A'	3128	2998	6.78	99.75	0.71	0.83
5	A'	3042	2915	26.38	162.78	0.03	0.06
6	A'	1741	1668	13.61	17.55	0.11	0.20
7	A'	1508	1445	17.80	11.04	0.65	0.79
8	A'	1457	1397	1.23	21.12	0.59	0.74
9	A'	1415	1357	3.50	4.80	0.75	0.86
10	A'	1333	1278	0.13	16.88	0.40	0.57
11	A'	1202	1152	0.41	1.73	0.75	0.86
12	A'	950	911	5.20	0.36	0.52	0.68
13	A'	944	905	2.16	4.47	0.16	0.27
14	A'	426	408	0.98	1.56	0.45	0.62
15	A"	3097	2969	23.79	96.88	0.75	0.86
16	A"	1494	1432	10.22	11.16	0.75	0.86
17	A"	1073	1029	1.29	0.73	0.75	0.86
18	A"	1032	989	14.97	0.66	0.75	0.86
19	A"	933	894	51.86	1.15	0.75	0.86
20	A"	590	566	15.20	8.04	0.75	0.86
21	A"	207	198	0.51	1.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.134	-0.499	0.000
C2	0.000	0.472	0.000
C3	1.287	0.146	0.000
H4	1.611	-0.892	0.000
H5	2.067	0.902	0.000
H6	-0.272	1.528	0.000
H7	-0.779	-1.533	0.000
H8	-1.774	-0.360	0.878
H9	-1.774	-0.360	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4929	2.5054	2.7732	3.4935	2.2026	1.0929	1.0957	1.0957
C2	1.4929		1.3280	2.1116	2.1108	1.0903	2.1508	2.1476	2.1476
C3	2.5054	1.3280		1.0877	1.0856	2.0837	2.6618	3.2250	3.2250
H4	2.7732	2.1116	1.0877		1.8507	3.0669	2.4743	3.5381	3.5381
H5	3.4935	2.1108	1.0856	1.8507		2.4213	3.7445	4.1373	4.1373
H6	2.2026	1.0903	2.0837	3.0669	2.4213		3.1023	2.5676	2.5676
H7	1.0929	2.1508	2.6618	2.4743	3.7445	3.1023		1.7713	1.7713
H8	1.0957	2.1476	3.2250	3.5381	4.1373	2.5676	1.7713		1.7558
H9	1.0957	2.1476	3.2250	3.5381	4.1373	2.5676	1.7713	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.184	C1	C2	H6	116.137
C2	C1	H7	111.627	C2	C1	H8	111.194
C2	C1	H9	111.194	C2	C3	H4	121.569
C2	C3	H5	121.663	C3	C2	H6	118.679
H4	C3	H5	116.767	H7	C1	H8	108.059
H7	C1	H9	108.059	H8	C1	H9	106.492

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: PBE1PBE/6-311G*

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	-0.694
2	C	-0.176
3	C	-0.452
4	H	0.209
5	H	0.217
6	H	0.201
7	H	0.228
8	H	0.233
9	H	0.233

	x	y	z	Total
	-0.372	-0.023	0.000	0.373
CHELPG
AIM
ESP

	x	y	z
x	6.998	-0.052	0.000
y	-0.052	4.762	0.000
z	0.000	0.000	3.307

<r²>	54.984
(<r²>)^1/2	7.415

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)