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	hartrees
Energy at 0K	-156.005768
Energy at 298.15K
HF Energy	-156.005768
Nuclear repulsion energy	108.465142

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'	3262	3262	0.30	124.42	0.29	0.45
2	A'	3094	3094	18.29	87.83	0.69	0.82
3	A'	3022	3022	76.57	234.74	0.07	0.14
4	A'	3018	3018	34.56	200.74	0.04	0.07
5	A'	1857	1857	16.01	77.57	0.11	0.20
6	A'	1524	1524	5.14	10.60	0.29	0.45
7	A'	1481	1481	10.24	11.30	0.50	0.66
8	A'	1407	1407	0.21	8.00	0.47	0.64
9	A'	1184	1184	2.90	8.57	0.40	0.57
10	A'	1084	1084	1.48	3.23	0.08	0.15
11	A'	1061	1061	38.23	2.91	0.30	0.46
12	A'	975	975	3.26	8.19	0.20	0.33
13	A'	942	942	14.79	5.13	0.41	0.58
14	A'	672	672	0.61	14.52	0.57	0.73
15	A'	325	325	1.74	1.97	0.75	0.86
16	A"	3079	3079	46.76	122.13	0.75	0.86
17	A"	3064	3064	17.76	89.08	0.75	0.86
18	A"	1477	1477	8.13	5.64	0.75	0.86
19	A"	1122	1122	1.36	0.60	0.75	0.86
20	A"	1053	1053	0.34	1.74	0.75	0.86
21	A"	988	988	2.20	0.89	0.75	0.86
22	A"	735	735	33.79	1.59	0.75	0.86
23	A"	301	301	12.98	0.24	0.75	0.86
24	A"	163	163	0.36	0.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.177	0.000
C2	-0.030	-1.329	0.000
C3	1.154	-0.395	0.000
C4	-0.852	1.379	0.000
H5	-0.296	-1.863	0.912
H6	-0.296	-1.863	-0.912
H7	2.227	-0.332	0.000
H8	-0.258	2.293	0.000
H9	-1.504	1.386	-0.877
H10	-1.504	1.386	0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5071	1.2883	1.4735	2.2543	2.2543	2.2842	2.1311	2.1192	2.1192
C2	1.5071		1.5079	2.8309	1.0893	1.0893	2.4671	3.6295	3.2116	3.2116
C3	1.2883	1.5079		2.6786	2.2557	2.2557	1.0746	3.0364	3.3174	3.3174
C4	1.4735	2.8309	2.6786		3.4137	3.4137	3.5226	1.0900	1.0926	1.0926
H5	2.2543	1.0893	2.2557	3.4137		1.8231	3.0888	4.2548	3.9003	3.4661
H6	2.2543	1.0893	2.2557	3.4137	1.8231		3.0888	4.2548	3.4661	3.9003
H7	2.2842	2.4671	1.0746	3.5226	3.0888	3.0888		3.6142	4.1995	4.1995
H8	2.1311	3.6295	3.0364	1.0900	4.2548	4.2548	3.6142		1.7732	1.7732
H9	2.1192	3.2116	3.3174	1.0926	3.9003	3.4661	4.1995	1.7732		1.7544
H10	2.1192	3.2116	3.3174	1.0926	3.4661	3.9003	4.1995	1.7732	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.591	H1	C2	C6	119.640
C2	C3	C6	24.802	C2	C3	C10	72.766
C2	C6	C3	35.497	C2	C6	H4	49.546
C2	C6	H5	33.196	C3	C2	C6	119.700
C3	C6	H4	51.598	C3	C6	H5	66.164
C3	C10	H7	9.432	C3	C10	H8	65.228
C3	C10	H9	74.667	H4	C6	H5	74.512
C6	C3	C10	86.627	H7	C10	H8	58.788
H7	C10	H9	77.943	H8	C10	H9	60.350

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)

using model chemistry: B3LYP/daug-cc-pVTZ

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	1.887
2	C	-1.422
3	C	-1.545
4	C	-0.004
5	H	0.007
6	H	0.007
7	H	0.343
8	H	0.210
9	H	0.259
10	H	0.259

	x	y	z	Total
	-0.178	0.900	0.000	0.917
CHELPG
AIM
ESP

	x	y	z
x	7.804	-0.598	0.000
y	-0.598	8.199	0.000
z	0.000	0.000	5.726

<r²>	80.269
(<r²>)^1/2	8.959

All results from a given calculation for C4H6 (1-Methylcyclopropene)

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)