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	hartrees
Energy at 0K	-156.015878
Energy at 298.15K
HF Energy	-156.015878
Nuclear repulsion energy	108.508633

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'	3264	3162	0.24	123.84	0.30	0.46
2	A'	3094	2997	18.40	88.20	0.70	0.82
3	A'	3021	2927	77.81	214.61	0.09	0.16
4	A'	3017	2923	32.56	195.93	0.03	0.07
5	A'	1858	1800	15.59	67.02	0.15	0.27
6	A'	1526	1478	5.43	12.64	0.31	0.47
7	A'	1482	1436	9.96	12.10	0.56	0.72
8	A'	1408	1364	0.24	8.36	0.47	0.64
9	A'	1185	1148	2.87	7.70	0.38	0.55
10	A'	1085	1051	1.68	2.97	0.10	0.18
11	A'	1063	1030	38.82	1.29	0.29	0.45
12	A'	975	945	3.13	8.59	0.27	0.43
13	A'	943	914	14.89	5.69	0.44	0.61
14	A'	673	652	0.58	14.77	0.58	0.73
15	A'	324	314	1.78	1.89	0.75	0.86
16	A"	3079	2983	47.49	114.60	0.75	0.86
17	A"	3064	2968	18.04	87.84	0.75	0.86
18	A"	1478	1432	8.02	6.58	0.75	0.86
19	A"	1124	1089	1.28	0.88	0.75	0.86
20	A"	1054	1021	0.43	2.25	0.75	0.86
21	A"	988	957	2.26	2.46	0.75	0.86
22	A"	735	712	31.61	0.80	0.75	0.86
23	A"	300	291	12.23	0.38	0.75	0.86
24	A"	163	158	0.38	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.177	0.000
C2	-0.029	-1.329	0.000
C3	1.153	-0.395	0.000
C4	-0.853	1.379	0.000
H5	-0.295	-1.863	0.911
H6	-0.295	-1.863	-0.911
H7	2.225	-0.330	0.000
H8	-0.259	2.292	0.000
H9	-1.504	1.385	-0.877
H10	-1.504	1.385	0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5066	1.2875	1.4733	2.2537	2.2537	2.2827	2.1306	2.1187	2.1187
C2	1.5066		1.5070	2.8304	1.0888	1.0888	2.4657	3.6285	3.2111	3.2111
C3	1.2875	1.5070		2.6776	2.2547	2.2547	1.0739	3.0354	3.3162	3.3162
C4	1.4733	2.8304	2.6776		3.4130	3.4130	3.5209	1.0894	1.0920	1.0920
H5	2.2537	1.0888	2.2547	3.4130		1.8219	3.0872	4.2538	3.8995	3.4658
H6	2.2537	1.0888	2.2547	3.4130	1.8219		3.0872	4.2538	3.4658	3.8995
H7	2.2827	2.4657	1.0739	3.5209	3.0872	3.0872		3.6126	4.1975	4.1975
H8	2.1306	3.6285	3.0354	1.0894	4.2538	4.2538	3.6126		1.7722	1.7722
H9	2.1187	3.2111	3.3162	1.0920	3.8995	3.4658	4.1975	1.7722		1.7533
H10	2.1187	3.2111	3.3162	1.0920	3.4658	3.8995	4.1975	1.7722	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.581	H1	C2	C6	119.660
C2	C3	C6	24.797	C2	C3	C10	72.790
C2	C6	C3	35.484	C2	C6	H4	49.536
C2	C6	H5	33.216	C3	C2	C6	119.719
C3	C6	H4	51.586	C3	C6	H5	66.171
C3	C10	H7	9.435	C3	C10	H8	65.232
C3	C10	H9	74.672	H4	C6	H5	74.520
C6	C3	C10	86.647	H7	C10	H8	58.789
H7	C10	H9	77.945	H8	C10	H9	60.352

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

using model chemistry: B3LYP/cc-pVQZ

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	0.018
2	C	-0.115
3	C	-0.233
4	C	-0.194
5	H	0.061
6	H	0.061
7	H	0.116
8	H	0.088
9	H	0.098
10	H	0.098

	x	y	z	Total
	-0.173	0.902	0.000	0.918
CHELPG
AIM
ESP

	x	y	z
x	7.552	-0.594	0.000
y	-0.594	7.973	0.000
z	0.000	0.000	5.421

<r²>	80.182
(<r²>)^1/2	8.954

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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